data_publ _publ_requested_journal 'European Journal of Mineralogy' _publ_contact_author_name 'Christoph Kallfa\&s' _publ_contact_author_address ; Institut f\"ur Mineralogie und Kristallchemie, Universit\"at Stuttgart, Pfaffenwaldring 55, 70569 Stuttgart, Germany ; _publ_contact_author_email kallfass_@gmx.net loop_ _publ_author_name _publ_author_address 'Kallfa\&s, Christoph' ;Institut f\"ur Mineralogie und Kristallchemie, Universit\"at Stuttgart, Pfaffenwaldring 55, 70569 Stuttgart, Germany ; 'Hoch, Constantin' ;Max-Planck-Institut f\"ur Festk\"orperforschung, Heisenbergstra\&se 1, 70569 Stuttgart, Germany ; 'Kaiser, Gerhard' ;Max-Planck-Institut f\"ur Metallforschung, Heisenbergstra\&se 3, 70569 Stuttgart, Germany ; 'Dinnebier, Robert' ;Max-Planck-Institut f\"ur Festk\"orperforschung, Heisenbergstra\&se 1, 70569 Stuttgart, Germany ; 'Aldinger, Fritz' ;Max-Planck-Institut f\"ur Metallforschung, Heisenbergstra\&se 3, 70569 Stuttgart, Germany ; 'Keller, Paul' ;Institut f\"ur Mineralogie und Kristallchemie, Universit\"at Stuttgart, Pfaffenwaldring 55, 70569 Stuttgart, Germany ; _publ_section_title ;Crystal structure, chemical composition and thermal behaviour of arrojadite ; _publ_section_abstract ;The crystal structure of arrojadite was reexamined and the disorder phenomena were described applying modern X-ray diffraction and refinement methods on samples from Nickel Plate (USA) and Hagendorf (Germany). The chemical composition of different arrojadite samples was determined using SEM-EDX, ICP-OES and ICP-MS, as a result of which a new Sr-rich member of the dickinsonite-arrojadite series was identified. It crystallizes in the monoclinic system (space group C2/c) with the lattice parameters a = 1663.1(1) pm, b = 1007.4(1) pm, c = 2487.7(1) pm, \b = 105.13(1)\%. Submission of this mineral with the simplified analytically determined formula (Li, Na, K)4.3(Ca, Sr)1.4(Mn, Fe, Zn)12.7Al(PO4)12(OH, F)1.4 to IMA is in preparation. The thermal decomposition processes under various conditions have been studied by in-situ synchrotron powder diffraction experiments, and by simultaneous thermoanalytical and mass-spectrometrical measurements. The product of the decomposition under air is an unknown crystalline material with strong similarities to alluaudite. ; _publ_section_references ; IPDS2 (X-AREA Version 1.35, Stoe et Cie. 2006), PLATON (Spek 2006), SHELXL97/SHELXS97 (Sheldrick, 1997) JANA2000 (Petricek, Dusek, 2000), ENCIFER (Version 1.2, CCDC, 2005), OPENDX (Version 4.2.0, opendx.org, 2000), DRAWXTL (Version 5.1, Finger, Kroeker, Toby, 2005) ; _audit_creation_method JANA2000,ENCIFER _chemical_name_systematic ; Sodium Potassium Aluminium Chromium Iron Manganese Phosphate Hydrate ; _chemical_name_common 'Arrojadite' _chemical_formula_moiety ; Al Cr Fe7.53 H2 K1.21 Mn6 Na3 O50 P12 ; _chemical_formula_sum ; Al Cr Fe7.53 H2 K1.21 Mn6 Na3 O50 P12 ; _chemical_formula_weight 2117 _chemical_melting_point 1210 _chemical_compound_source 'Nickel Plate (USA)' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M C2/c _symmetry_space_group_name_Hall '-C 2yc' _symmetry_int_tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,1/2-z 3 -x,-y,-z 4 x,-y,1/2+z 5 1/2+x,1/2+y,z 6 1/2-x,1/2+y,1/2-z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 16.644(1) _cell_length_b 10.1248(5) _cell_length_c 24.869(2) _cell_angle_alpha 90 _cell_angle_beta 105.838(4) _cell_angle_gamma 90 _cell_volume 4031.8(4) _cell_formula_units_Z 4 _cell_measurement_reflns_used 32104 _cell_measurement_theta_min 3.4 _cell_measurement_theta_max 59.0 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 3.487 _exptl_crystal_density_meas 3.560(4) _exptl_crystal_density_method 'gas pycnometer' _exptl_crystal_F_000 4075 _exptl_absorpt_coefficient_mu 5.493 _exptl_crystal_description 'xenomorphic fragment' _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.13 _exptl_crystal_colour 'pale green' _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SHXABS in PLATON' _exptl_absorpt_correction_T_min 0.234348 _exptl_absorpt_correction_T_max 0.695788 _diffrn_ambient_temperature 293(2) _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'STOE IPDS2' _diffrn_measurement_method '\w scan' _diffrn_reflns_number 18827 _diffrn_reflns_theta_min 1.71 _diffrn_reflns_theta_max 29.49 _diffrn_measured_fraction_theta_max 0.984 _diffrn_measured_fraction_theta_full 0.984 _diffrn_reflns_theta_full 29.21 _diffrn_reflns_av_R_equivalents 0.0301 _diffrn_reflns_av_sigmaI/netI 0.0222 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_limit_l_max 34 _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R-factors based on ALL data will be even larger. The anisotropic displacement of the atoms Na(2) and Fe(7) were refined with anharmonic 3rd order tensors. Highest residual electron density peak is in direct vicinity of Fe(7). Structural model includes displacement disorder, mixed and fractional occupation of several sites. ; _reflns_number_total 5379 _reflns_number_gt 5007 _reflns_threshold_expression 'I>2\s(I)' _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0553 _refine_ls_wR_factor_gt 0.0871 _refine_ls_R_factor_all 0.0553 _refine_ls_wR_factor_ref 0.0871 _refine_ls_goodness_of_fit_ref 1.043 _refine_ls_goodness_of_fit_gt 1.043 _refine_ls_number_reflns 16456 _refine_ls_number_parameters 417 _refine_ls_number_restraints 4 _refine_ls_number_constraints 0 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/\s^2^(I)' _refine_ls_hydrogen_treatment undef _refine_ls_shift/su_max 0.0005 _refine_ls_shift/su_mean 0.0000 _refine_diff_density_max 3.89 _refine_diff_density_min -2.86 _refine_diff_density_rms 0.257 _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 0.055(3) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c Na 0.036 0.025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 4.7626 3.285 3.1736 8.8422 1.2674 0.3136 1.1128 129.423996 0.676 Mg 0.049 0.036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 5.4204 2.8275 2.1735 79.261101 1.2269 0.3808 2.3073 7.1937 0.8584 Mn 0.337 0.728 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 11.2819 5.3409 7.3573 0.3432 3.0193 17.867399 2.2441 83.754303 1.0896 Fe 0.346 0.844 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.880501 1.0369 Al 0.064 0.051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 6.4202 3.0387 1.9002 0.7426 1.5936 31.547199 1.9646 85.0886 1.1151 Cr 0.321 0.624 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 10.6406 6.1038 7.3537 0.392 3.324 20.2626 1.4922 98.739899 1.1832 P 0.102 0.094 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 6.4345 1.9067 4.1791 27.157 1.78 0.526 1.4908 68.164497 1.1149 O 0.011 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.908901 0.2508 K 0.201 0.249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 8.2186 12.7949 7.4398 0.7748 1.0519 213.186996 0.8659 41.684101 1.4228 _computing_data_collection 'IPDS2' _computing_cell_refinement 'IPDS2' _computing_data_reduction 'IPDS2' _computing_structure_solution 'SHELXS97' _computing_structure_refinement 'JANA2000' _computing_molecular_graphics 'DRAWXTL,OPENDX' _computing_publication_material 'JANA2000,ENCIFER' #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_adp_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Na1 Na Uani 0 0 0 0.0280(9) 4 1 d . . . Na2 Na Uani 0.1339(4) 0.4853(5) 0.1194(2) 0.0578(12) 8 1 d . . . K1 K Uani 0 0.4962(2) 0.25 0.0398(7) 4 1 d . . . K2 K Uani 0 0.33333(12) 0.25 0.061(5) 4 1 d . . . Mn1 Mn Uani 0.20448(4) 0.30069(6) 0.35175(3) 0.0100(2) 8 1 d . . . Mn2 Mn Uani 0.28068(4) 0.20576(7) 0.15669(3) 0.0127(2) 8 1 d . . . Mn3 Mn Uani 0.28728(4) 0.49229(7) 0.23232(3) 0.00991(18) 8 1 d . . . Fe4 Fe Uani 0.10679(4) 0.01421(7) 0.63925(3) 0.0187(2) 8 1 d . . . Fe5 Fe Uani 0.03349(4) 0.25655(6) 0.40052(3) 0.00841(19) 8 1 d . . . Fe6 Fe Uani 0.47775(4) 0.25053(6) 0.09635(3) 0.00921(19) 8 1 d . . . Fe7 Fe Uani 0.21878(14) 0.0953(3) 0.47164(13) 0.0389(6) 8 1 d . . . Al1 Al Uani 0 0.5 0 0.0034(4) 4 1 d . . . Al2 Al Uani 0.26856(10) 0.27854(15) 0.01563(8) 0.0243(7) 8 1 d . . . P1 P Uani 0.12588(6) 0.25146(10) 0.53842(5) 0.0050(3) 8 1 d . . . P2 P Uani 0.13043(7) 0.27542(10) 0.21144(5) 0.0072(3) 8 1 d . . . P3 P Uani 0.35711(7) 0.20346(10) 0.29534(5) 0.0091(3) 8 1 d . . . P4 P Uani 0.10272(7) 0.23279(10) 0.04721(5) 0.0060(3) 8 1 d . . . P5 P Uani 0.36993(7) 0.03318(9) 0.07556(5) 0.0066(3) 8 1 d . . . P61 P Uani 0.38530(12) 0.49081(19) 0.13219(10) 0.0056(6) 8 1 d . . . P62 P Uani 0.0818(3) 0.0059(4) 0.3372(2) 0.0179(15) 8 1 d . . . O11 O Uani 0.59467(17) 0.1048(3) 0.03610(13) 0.0075(9) 8 1 d . . . O12 O Uani 0.08478(18) 0.1666(3) 0.57459(13) 0.0099(10) 8 1 d . . . O13 O Uani 0.27815(17) 0.2480(3) 0.43761(13) 0.0115(9) 8 1 d . . . O14 O Uani 0.10697(19) 0.1899(3) 0.47949(13) 0.0131(10) 8 1 d . . . O21 O Uani 0.1397(2) 0.1244(3) 0.20834(16) 0.0226(13) 8 1 d . . . O22 O Uani 0.1315(2) 0.3204(3) 0.27000(14) 0.0173(11) 8 1 d . . . O23 O Uani 0.20429(19) 0.3399(3) 0.19366(15) 0.0150(11) 8 1 d . . . O24 O Uani 0.0488(2) 0.3205(3) 0.17050(15) 0.0167(11) 8 1 d . . . O31 O Uani 0.2852(2) 0.1462(3) 0.31799(16) 0.0184(11) 8 1 d . . . O32 O Uani 0.3501(2) 0.3556(3) 0.29500(15) 0.0144(11) 8 1 d . . . O33 O Uani 0.3486(3) 0.1506(3) 0.23673(16) 0.0307(13) 8 1 d . . . O34 O Uani 0.4418(2) 0.1610(3) 0.33473(15) 0.0146(11) 8 1 d . . . O41 O Uani 0.4035(2) 0.3137(3) 0.01237(13) 0.0121(10) 8 1 d . . . O42 O Uani 0.19365(17) 0.2637(3) 0.07686(14) 0.0147(10) 8 1 d . . . O43 O Uani 0.04673(18) 0.3575(2) 0.04795(12) 0.0086(9) 8 1 d . . . O44 O Uani 0.06634(19) 0.1288(3) 0.07952(13) 0.0110(10) 8 1 d . . . O51 O Uani 0.29017(19) 0.0378(3) 0.02677(14) 0.0189(11) 8 1 d . . . O52 O Uani 0.37140(19) 0.1551(3) 0.11369(14) 0.0134(11) 8 1 d . . . O53 O Uani 0.44968(16) 0.0560(2) 0.05526(12) 0.0070(9) 8 1 d . . . O54 O Uani 0.12124(19) 0.4022(3) 0.39257(14) 0.0126(10) 8 1 d . . . O61 O Uani 0.38832(19) 0.6404(3) 0.13637(14) 0.0144(11) 8 1 d . . . O62 O Uani 0.02463(18) -0.0613(3) 0.36725(13) 0.0112(10) 8 1 d . . . O63 O Uani 0.3574(3) 0.4231(3) 0.17818(18) 0.0356(16) 8 1 d . . . O614 O Uani 0.3198(3) 0.4539(6) 0.0779(3) 0.0333(18) 8 1 d . . . O624 O Uani 0 -0.1527(8) 0.25 0.0333(18) 4 1 d . . . O7 O Uani 0.23126(15) -0.0013(3) 0.13780(12) 0.0108(8) 8 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Na1 Na 0.0376(16) 0.0148(12) 0.0207(15) -0.0072(14) -0.0108(13) 0.0001(14) Na2 Na 0.110(3) 0.0156(11) 0.0206(12) -0.0079(16) -0.0278(16) 0.0015(11) K1 K 0.0221(8) 0.0385(9) 0.0703(14) 0 0.0321(9) 0 K2 K 0.037(6) 0.099(10) 0.062(9) 0 0.038(6) 0 Mn1 Mn 0.0099(3) 0.0132(3) 0.0070(4) 0.0018(2) 0.0024(3) -0.0007(3) Mn2 Mn 0.0099(3) 0.0199(3) 0.0082(4) 0.0061(3) 0.0024(3) -0.0018(3) Mn3 Mn 0.0116(3) 0.0091(3) 0.0075(3) 0.0006(3) 0.0001(3) 0.0006(3) Fe4 Fe 0.0179(3) 0.0196(4) 0.0180(4) 0.0009(3) 0.0037(3) -0.0006(3) Fe5 Fe 0.0063(3) 0.0101(3) 0.0094(3) 0.0010(2) 0.0030(3) 0.0001(2) Fe6 Fe 0.0092(3) 0.0089(3) 0.0102(3) -0.0017(2) 0.0036(3) -0.0011(2) Fe7 Fe 0.0193(6) 0.0522(11) 0.0525(11) 0.0215(6) 0.0223(7) 0.0397(9) Al1 Al 0.0026(7) 0.0035(6) 0.0042(8) 0.0009(6) 0.0011(6) 0.0011(7) Cr1 Cr 0.0239(10) 0.0234(10) 0.0337(12) 0.0098(7) 0.0213(10) 0.0125(7) P1 P 0.0042(4) 0.0047(4) 0.0065(5) 0.0022(4) 0.0020(4) 0.0013(4) P2 P 0.0076(5) 0.0066(5) 0.0069(6) -0.0003(4) 0.0012(5) -0.0001(4) P3 P 0.0118(6) 0.0058(5) 0.0081(6) 0.0001(4) -0.0001(5) -0.0015(4) P4 P 0.0072(5) 0.0046(5) 0.0058(5) 0.0006(4) 0.0011(4) 0.0015(4) P5 P 0.0067(5) 0.0064(5) 0.0078(5) -0.0013(3) 0.0040(4) -0.0013(4) P61 P 0.0034(9) 0.0077(8) 0.0066(10) 0.0001(7) 0.0028(8) 0.0008(8) P62 P 0.024(2) 0.0068(14) 0.031(3) -0.0067(16) 0.021(2) -0.0052(19) O11 O 0.0039(13) 0.0109(14) 0.0068(15) 0.0001(10) 0.0000(13) -0.0009(11) O12 O 0.0115(15) 0.0078(13) 0.0122(17) 0.0032(11) 0.0062(15) 0.0046(11) O13 O 0.0058(13) 0.0097(12) 0.0178(17) 0.0031(11) 0.0012(13) 0.0019(12) O14 O 0.0107(16) 0.0191(15) 0.0092(17) 0.0069(12) 0.0024(15) -0.0023(13) O21 O 0.035(2) 0.0080(15) 0.017(2) 0.0072(14) -0.0052(19) 0.0018(13) O22 O 0.0203(17) 0.0258(17) 0.0061(17) 0.0063(14) 0.0040(15) -0.0016(13) O23 O 0.0092(16) 0.0199(16) 0.0175(19) 0.0000(12) 0.0062(16) 0.0010(13) O24 O 0.0127(16) 0.0197(16) 0.0163(19) -0.0011(12) 0.0017(16) -0.0033(14) O31 O 0.0073(15) 0.0202(16) 0.025(2) -0.0021(12) 0.0000(16) 0.0089(14) O32 O 0.0242(18) 0.0006(13) 0.0157(18) -0.0003(12) 0.0009(16) 0.0006(12) O33 O 0.049(3) 0.0244(19) 0.0100(19) 0.0225(17) -0.0069(19) -0.0103(15) O34 O 0.0111(16) 0.0158(15) 0.0142(19) 0.0052(12) -0.0010(15) -0.0036(13) O41 O 0.0176(16) 0.0118(14) 0.0066(16) 0.0029(12) 0.0026(15) 0.0019(12) O42 O 0.0054(13) 0.0175(15) 0.0171(17) -0.0012(12) -0.0041(13) 0.0012(13) O43 O 0.0138(15) 0.0038(12) 0.0098(16) 0.0058(11) 0.0058(14) 0.0019(11) O44 O 0.0166(16) 0.0056(13) 0.0116(17) -0.0036(11) 0.0050(15) 0.0018(11) O51 O 0.0072(15) 0.037(2) 0.0104(17) 0.0085(12) -0.0014(14) -0.0003(13) O52 O 0.0125(15) 0.0118(14) 0.020(2) -0.0042(11) 0.0122(16) -0.0063(12) O53 O 0.0028(13) 0.0088(12) 0.0109(16) -0.0025(10) 0.0045(13) -0.0016(11) O54 O 0.0107(15) 0.0128(14) 0.0168(18) 0.0010(11) 0.0083(15) 0.0004(13) O61 O 0.0182(16) 0.0111(14) 0.0190(19) 0.0031(12) 0.0135(16) 0.0028(12) O62 O 0.0090(14) 0.0082(13) 0.0175(18) -0.0018(10) 0.0056(14) 0.0028(12) O63 O 0.044(2) 0.0228(18) 0.054(3) 0.0111(16) 0.038(2) 0.0200(18) O614 O 0.007(2) 0.049(3) 0.044(3) 0.0032(18) 0.007(2) -0.004(2) O624 O 0.007(2) 0.049(3) 0.044(3) 0.0032(18) 0.007(2) -0.004(2) O7 O 0.0035(12) 0.0131(12) 0.0154(15) 0.0024(12) 0.0021(12) 0.0004(14) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Na1 O12 . 2_555 2.617(3) no Na1 O12 . 4_554 2.617(3) no Na1 O14 . 2_555 2.761(3) no Na1 O14 . 4_554 2.761(3) no Na1 O41 . 5_445 2.549(3) no Na1 O41 . 7_555 2.549(3) no Na1 O44 . . 2.375(3) no Na1 O44 . 3_555 2.375(3) no Na2 O11 . 5_455 2.332(6) no Na2 O23 . . 2.402(6) no Na2 O24 . . 2.717(7) no Na2 O31 . 6_555 2.399(6) no Na2 O34 . 6_555 2.615(7) no Na2 O42 . . 2.777(7) no Na2 O43 . . 2.350(5) no K1 K2 . . 1.643(13) no K1 O22 . . 2.759(4) no K1 O22 . 2_555 2.759(4) no K1 O24 . . 2.934(4) no K1 O24 . 2_555 2.934(4) no K1 O33 . 5_455 2.906(4) no K1 O33 . 6_555 2.906(4) no K2 O22 . . 2.112(4) no K2 O22 . 2_555 2.112(4) no K2 O24 . . 2.338(4) no K2 O24 . 2_555 2.338(4) no Mn1 O13 . . 2.218(3) no Mn1 O22 . . 2.074(3) no Mn1 O31 . . 2.360(4) no Mn1 O54 . . 2.185(4) no Mn1 O61 . 6_545 2.314(3) no Mn1 O7 . 6_555 2.254(3) no Mn2 O23 . . 2.224(4) no Mn2 O33 . . 2.080(4) no Mn2 O42 . . 2.194(3) no Mn2 O52 . . 2.137(4) no Mn2 O63 . . 2.527(4) no Mn2 O7 . . 2.254(3) no Mn3 O21 . 6_555 2.113(3) no Mn3 O23 . . 2.118(3) no Mn3 O31 . 6_555 2.151(3) no Mn3 O32 . . 2.133(3) no Mn3 O63 . . 2.126(5) no Fe4 O12 . . 2.186(3) no Fe4 O21 . 4_555 2.170(4) no Fe4 O32 . 7_556 2.070(3) no Fe4 O44 . 4_555 2.052(3) no Fe4 O62 . 3_556 2.201(3) no Fe4 O7 . 4_555 2.086(3) no Fe5 O14 . . 2.121(3) no Fe5 O24 . 2_555 2.024(3) no Fe5 O43 . 2_555 2.325(3) no Fe5 O44 . 2_555 2.265(3) no Fe5 O54 . . 2.122(3) no Fe5 O61 . 6_545 2.138(4) no Fe6 O12 . 8_554 2.167(3) no Fe6 O34 . 2_655 2.074(3) no Fe6 O41 . . 2.211(3) no Fe6 O52 . . 2.161(3) no Fe6 O53 . . 2.209(3) no Fe6 O62 . 6_555 2.115(3) no Fe7 P61 . 6_545 2.889(3) no Fe7 O13 . . 2.131(4) no Fe7 O13 . 7_556 2.748(4) no Fe7 O14 . . 2.149(4) no Fe7 O51 . 4_555 2.054(4) no Fe7 O61 . 6_545 2.826(4) no Fe7 O614 . 6_545 1.883(7) no Al1 O11 . 5_455 1.908(3) no Al1 O11 . 7_555 1.908(3) no Al1 O43 . . 1.898(3) no Al1 O43 . 3_565 1.898(3) no Al1 O53 . 5_455 1.881(3) no Al1 O53 . 7_555 1.881(3) no Cr1 Cr1 . 7_555 1.028(2) no Cr1 O41 . . 2.297(4) no Cr1 O41 . 7_555 2.911(4) no Cr1 O42 . . 2.221(4) no Cr1 O42 . 7_555 2.580(4) no Cr1 O51 . . 2.468(3) no Cr1 O51 . 7_555 2.227(3) no Cr1 O52 . . 2.857(3) no Cr1 O614 . . 2.357(6) no P1 O11 . 8_455 1.541(3) no P1 O12 . . 1.533(4) no P1 O13 . 7_556 1.545(3) no P1 O14 . . 1.544(3) no P2 O21 . . 1.541(3) no P2 O22 . . 1.522(4) no P2 O23 . . 1.559(4) no P2 O24 . . 1.528(3) no P3 O31 . . 1.566(4) no P3 O32 . . 1.545(3) no P3 O33 . . 1.523(4) no P3 O34 . . 1.542(3) no P4 O41 . 7_555 1.531(4) no P4 O42 . . 1.524(3) no P4 O43 . . 1.573(3) no P4 O44 . . 1.544(4) no P5 O51 . . 1.536(3) no P5 O52 . . 1.552(3) no P5 O53 . . 1.561(3) no P5 O54 . 6_545 1.531(3) no P61 P62 . 6_555 0.821(5) no P61 O61 . . 1.518(3) no P61 O62 . 6_555 1.586(4) no P61 O63 . . 1.512(5) no P61 O614 . . 1.532(6) no P62 O61 . 6_545 1.534(5) no P62 O62 . . 1.521(7) no P62 O63 . 6_545 1.445(7) no P62 O624 . . 2.744(7) no loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O12 Na1 O12 2_555 . 4_554 180 no O12 Na1 O14 2_555 . 2_555 55.38(10) no O12 Na1 O14 2_555 . 4_554 124.62(10) no O12 Na1 O41 2_555 . 5_445 109.08(9) no O12 Na1 O41 2_555 . 7_555 70.92(9) no O12 Na1 O44 2_555 . . 105.93(9) no O12 Na1 O44 2_555 . 3_555 74.07(9) no O12 Na1 O12 4_554 . 2_555 180 no O12 Na1 O14 4_554 . 2_555 124.62(10) no O12 Na1 O14 4_554 . 4_554 55.38(10) no O12 Na1 O41 4_554 . 5_445 70.92(9) no O12 Na1 O41 4_554 . 7_555 109.08(9) no O12 Na1 O44 4_554 . . 74.07(9) no O12 Na1 O44 4_554 . 3_555 105.93(9) no O14 Na1 O14 2_555 . 4_554 180 no O14 Na1 O41 2_555 . 5_445 91.93(10) no O14 Na1 O41 2_555 . 7_555 88.07(10) no O14 Na1 O44 2_555 . . 68.92(9) no O14 Na1 O44 2_555 . 3_555 111.08(9) no O14 Na1 O14 4_554 . 2_555 180 no O14 Na1 O41 4_554 . 5_445 88.07(10) no O14 Na1 O41 4_554 . 7_555 91.93(10) no O14 Na1 O44 4_554 . . 111.08(9) no O14 Na1 O44 4_554 . 3_555 68.92(9) no O41 Na1 O41 5_445 . 7_555 180 no O41 Na1 O44 5_445 . . 118.09(11) no O41 Na1 O44 5_445 . 3_555 61.91(11) no O41 Na1 O41 7_555 . 5_445 180 no O41 Na1 O44 7_555 . . 61.91(11) no O41 Na1 O44 7_555 . 3_555 118.09(11) no O44 Na1 O44 . . 3_555 180 no O44 Na1 O44 3_555 . . 180 no O11 Na2 O23 5_455 . . 163.8(3) no O11 Na2 O24 5_455 . . 132.7(3) no O11 Na2 O31 5_455 . 6_555 101.3(2) no O11 Na2 O34 5_455 . 6_555 89.0(2) no O11 Na2 O42 5_455 . . 97.1(2) no O11 Na2 O43 5_455 . . 69.47(16) no O23 Na2 O24 . . . 58.08(16) no O23 Na2 O31 . . 6_555 81.19(18) no O23 Na2 O34 . . 6_555 105.8(2) no O23 Na2 O42 . . . 69.37(17) no O23 Na2 O43 . . . 108.4(2) no O24 Na2 O31 . . 6_555 112.6(2) no O24 Na2 O34 . . 6_555 80.7(2) no O24 Na2 O42 . . . 88.21(18) no O24 Na2 O43 . . . 73.93(19) no O31 Na2 O34 6_555 . 6_555 60.39(16) no O31 Na2 O42 6_555 . . 126.9(3) no O31 Na2 O43 6_555 . . 170.4(3) no O34 Na2 O42 6_555 . . 168.8(3) no O34 Na2 O43 6_555 . . 115.7(3) no O42 Na2 O43 . . . 58.63(14) no O22 K1 O22 . . 2_555 99.64(12) no O22 K1 O24 . . . 51.57(9) no O22 K1 O24 . . 2_555 80.76(11) no O22 K1 O33 . . 5_455 171.10(12) no O22 K1 O33 . . 6_555 72.91(10) no O22 K1 O22 2_555 . . 99.64(12) no O22 K1 O24 2_555 . . 80.76(11) no O22 K1 O24 2_555 . 2_555 51.57(9) no O22 K1 O33 2_555 . 5_455 72.91(10) no O22 K1 O33 2_555 . 6_555 171.10(12) no O24 K1 O24 . . 2_555 105.38(11) no O24 K1 O33 . . 5_455 129.83(9) no O24 K1 O33 . . 6_555 90.66(10) no O24 K1 O24 2_555 . . 105.38(11) no O24 K1 O33 2_555 . 5_455 90.66(10) no O24 K1 O33 2_555 . 6_555 129.83(9) no O33 K1 O33 5_455 . 6_555 114.91(12) no O33 K1 O33 6_555 . 5_455 114.91(12) no O22 K2 O22 . . 2_555 172.6(7) no O22 K2 O24 . . . 67.57(12) no O22 K2 O24 . . 2_555 111.97(13) no O22 K2 O22 2_555 . . 172.6(7) no O22 K2 O24 2_555 . . 111.97(13) no O22 K2 O24 2_555 . 2_555 67.57(12) no O24 K2 O24 . . 2_555 173.4(6) no O24 K2 O24 2_555 . . 173.4(6) no O13 Mn1 O22 . . . 171.51(12) no O13 Mn1 O31 . . . 87.95(12) no O13 Mn1 O54 . . . 85.40(12) no O13 Mn1 O61 . . 6_545 85.49(11) no O13 Mn1 O7 . . 6_555 89.00(10) no O22 Mn1 O31 . . . 87.32(13) no O22 Mn1 O54 . . . 97.70(13) no O22 Mn1 O61 . . 6_545 87.69(12) no O22 Mn1 O7 . . 6_555 99.22(12) no O31 Mn1 O54 . . . 166.31(12) no O31 Mn1 O61 . . 6_545 92.61(12) no O31 Mn1 O7 . . 6_555 109.39(11) no O54 Mn1 O61 . . 6_545 74.96(12) no O54 Mn1 O7 . . 6_555 82.47(11) no O61 Mn1 O7 6_545 . 6_555 157.12(12) no O23 Mn2 O33 . . . 89.50(15) no O23 Mn2 O42 . . . 84.26(12) no O23 Mn2 O52 . . . 156.24(12) no O23 Mn2 O63 . . . 72.14(13) no O23 Mn2 O7 . . . 115.91(11) no O33 Mn2 O42 . . . 171.97(16) no O33 Mn2 O52 . . . 98.08(15) no O33 Mn2 O63 . . . 85.41(14) no O33 Mn2 O7 . . . 91.26(12) no O42 Mn2 O52 . . . 89.63(12) no O42 Mn2 O63 . . . 97.43(12) no O42 Mn2 O7 . . . 86.95(10) no O52 Mn2 O63 . . . 85.99(13) no O52 Mn2 O7 . . . 86.55(11) no O63 Mn2 O7 . . . 171.32(12) no O21 Mn3 O23 6_555 . . 163.23(16) no O21 Mn3 O31 6_555 . 6_555 94.13(12) no O21 Mn3 O32 6_555 . . 80.00(12) no O21 Mn3 O63 6_555 . . 109.90(16) no O23 Mn3 O31 . . 6_555 94.06(12) no O23 Mn3 O32 . . . 89.33(12) no O23 Mn3 O63 . . . 82.83(14) no O31 Mn3 O32 6_555 . . 168.71(15) no O31 Mn3 O63 6_555 . . 100.84(15) no O32 Mn3 O63 . . . 90.26(15) no O12 Fe4 O21 . . 4_555 173.92(12) no O12 Fe4 O32 . . 7_556 94.82(12) no O12 Fe4 O44 . . 4_555 90.56(11) no O12 Fe4 O62 . . 3_556 80.18(12) no O12 Fe4 O7 . . 4_555 89.96(12) no O21 Fe4 O32 4_555 . 7_556 80.10(13) no O21 Fe4 O44 4_555 . 4_555 94.52(12) no O21 Fe4 O62 4_555 . 3_556 103.25(14) no O21 Fe4 O7 4_555 . 4_555 86.33(14) no O32 Fe4 O44 7_556 . 4_555 174.62(13) no O32 Fe4 O62 7_556 . 3_556 92.47(13) no O32 Fe4 O7 7_556 . 4_555 85.54(13) no O44 Fe4 O62 4_555 . 3_556 88.65(12) no O44 Fe4 O7 4_555 . 4_555 94.26(13) no O62 Fe4 O7 3_556 . 4_555 169.76(12) no O14 Fe5 O24 . . 2_555 172.78(15) no O14 Fe5 O43 . . 2_555 84.39(12) no O14 Fe5 O44 . . 2_555 83.55(12) no O14 Fe5 O54 . . . 93.99(12) no O14 Fe5 O61 . . 6_545 87.57(13) no O24 Fe5 O43 2_555 . 2_555 89.22(13) no O24 Fe5 O44 2_555 . 2_555 90.66(13) no O24 Fe5 O54 2_555 . . 90.90(13) no O24 Fe5 O61 2_555 . 6_545 98.51(14) no O43 Fe5 O44 2_555 . 2_555 64.16(10) no O43 Fe5 O54 2_555 . . 105.02(12) no O43 Fe5 O61 2_555 . 6_545 170.76(11) no O44 Fe5 O54 2_555 . . 169.04(13) no O44 Fe5 O61 2_555 . 6_545 110.43(11) no O54 Fe5 O61 . . 6_545 80.05(12) no O12 Fe6 O34 8_554 . 2_655 89.21(13) no O12 Fe6 O41 8_554 . . 86.42(12) no O12 Fe6 O52 8_554 . . 175.48(12) no O12 Fe6 O53 8_554 . . 108.30(12) no O12 Fe6 O62 8_554 . 6_555 82.57(12) no O34 Fe6 O41 2_655 . . 167.29(14) no O34 Fe6 O52 2_655 . . 91.08(13) no O34 Fe6 O53 2_655 . . 89.99(11) no O34 Fe6 O62 2_655 . 6_555 97.10(12) no O41 Fe6 O52 . . . 92.34(12) no O41 Fe6 O53 . . . 80.09(10) no O41 Fe6 O62 . . 6_555 94.17(11) no O52 Fe6 O53 . . . 67.18(12) no O52 Fe6 O62 . . 6_555 101.87(13) no O53 Fe6 O62 . . 6_555 167.17(11) no O13 Fe7 O13 . . 7_556 90.04(14) no O13 Fe7 O14 . . . 102.68(16) no O13 Fe7 O51 . . 4_555 119.66(16) no O13 Fe7 O61 . . 6_545 75.27(13) no O13 Fe7 O614 . . 6_545 113.8(3) no O13 Fe7 O13 7_556 . . 90.04(14) no O13 Fe7 O14 7_556 . . 59.36(12) no O13 Fe7 O51 7_556 . 4_555 87.31(15) no O13 Fe7 O61 7_556 . 6_545 123.56(13) no O13 Fe7 O614 7_556 . 6_545 154.5(3) no O14 Fe7 O51 . . 4_555 126.1(2) no O14 Fe7 O61 . . 6_545 71.15(13) no O14 Fe7 O614 . . 6_545 104.4(2) no O51 Fe7 O61 4_555 . 6_545 147.18(17) no O51 Fe7 O614 4_555 . 6_545 88.3(2) no O61 Fe7 O614 6_545 . 6_545 59.1(2) no O11 Al1 O11 5_455 . 7_555 180 no O11 Al1 O43 5_455 . . 89.01(11) no O11 Al1 O43 5_455 . 3_565 90.99(11) no O11 Al1 O53 5_455 . 5_455 87.93(13) no O11 Al1 O53 5_455 . 7_555 92.07(13) no O11 Al1 O11 7_555 . 5_455 180 no O11 Al1 O43 7_555 . . 90.99(11) no O11 Al1 O43 7_555 . 3_565 89.01(11) no O11 Al1 O53 7_555 . 5_455 92.07(13) no O11 Al1 O53 7_555 . 7_555 87.93(13) no O43 Al1 O43 . . 3_565 180 no O43 Al1 O53 . . 5_455 87.59(13) no O43 Al1 O53 . . 7_555 92.41(13) no O43 Al1 O43 3_565 . . 180 no O43 Al1 O53 3_565 . 5_455 92.41(13) no O43 Al1 O53 3_565 . 7_555 87.59(13) no O53 Al1 O53 5_455 . 7_555 180 no O53 Al1 O53 7_555 . 5_455 180 no O41 Cr1 O41 . . 7_555 161.63(13) no O41 Cr1 O42 . . . 140.52(13) no O41 Cr1 O42 . . 7_555 61.04(11) no O41 Cr1 O51 . . . 92.48(12) no O41 Cr1 O51 . . 7_555 99.26(13) no O41 Cr1 O52 . . . 74.59(11) no O41 Cr1 O614 . . . 73.98(18) no O41 Cr1 O41 7_555 . . 161.63(13) no O41 Cr1 O42 7_555 . . 56.11(10) no O41 Cr1 O42 7_555 . 7_555 101.36(10) no O41 Cr1 O51 7_555 . . 79.26(10) no O41 Cr1 O51 7_555 . 7_555 83.03(11) no O41 Cr1 O52 7_555 . . 112.64(11) no O41 Cr1 O614 7_555 . . 123.72(18) no O42 Cr1 O42 . . 7_555 156.78(12) no O42 Cr1 O51 . . . 87.02(13) no O42 Cr1 O51 . . 7_555 97.19(14) no O42 Cr1 O52 . . . 72.70(11) no O42 Cr1 O614 . . . 76.8(2) no O42 Cr1 O42 7_555 . . 156.78(12) no O42 Cr1 O51 7_555 . . 82.70(12) no O42 Cr1 O51 7_555 . 7_555 84.18(13) no O42 Cr1 O52 7_555 . . 116.97(11) no O42 Cr1 O614 7_555 . . 125.3(2) no O51 Cr1 O51 . . 7_555 155.38(13) no O51 Cr1 O52 . . . 55.74(9) no O51 Cr1 O614 . . . 130.89(17) no O51 Cr1 O51 7_555 . . 155.38(13) no O51 Cr1 O52 7_555 . . 148.49(12) no O51 Cr1 O614 7_555 . . 73.47(17) no O52 Cr1 O614 . . . 75.16(16) no O11 P1 O12 8_455 . . 110.57(18) no O11 P1 O13 8_455 . 7_556 108.27(16) no O11 P1 O14 8_455 . . 111.48(17) no O12 P1 O13 . . 7_556 110.81(17) no O12 P1 O14 . . . 108.85(17) no O13 P1 O14 7_556 . . 106.80(18) no O21 P2 O22 . . . 111.7(2) no O21 P2 O23 . . . 107.7(2) no O21 P2 O24 . . . 110.25(18) no O22 P2 O23 . . . 110.02(19) no O22 P2 O24 . . . 108.9(2) no O23 P2 O24 . . . 108.18(19) no O31 P3 O32 . . . 107.9(2) no O31 P3 O33 . . . 109.5(2) no O31 P3 O34 . . . 108.90(19) no O32 P3 O33 . . . 111.0(2) no O32 P3 O34 . . . 109.63(17) no O33 P3 O34 . . . 109.9(2) no O41 P4 O42 7_555 . . 109.1(2) no O41 P4 O43 7_555 . . 111.98(16) no O41 P4 O44 7_555 . . 111.17(17) no O42 P4 O43 . . . 110.06(16) no O42 P4 O44 . . . 111.51(17) no O43 P4 O44 . . . 102.92(18) no O51 P5 O52 . . . 108.94(17) no O51 P5 O53 . . . 111.60(18) no O51 P5 O54 . . 6_545 112.06(17) no O52 P5 O53 . . . 101.95(17) no O52 P5 O54 . . 6_545 112.89(19) no O53 P5 O54 . . 6_545 109.00(17) no O61 P61 O62 . . 6_555 108.5(2) no O61 P61 O63 . . . 114.3(3) no O61 P61 O614 . . . 107.8(3) no O62 P61 O63 6_555 . . 109.1(2) no O62 P61 O614 6_555 . . 111.7(3) no O63 P61 O614 . . . 105.4(3) no O61 P62 O62 6_545 . . 111.1(4) no O61 P62 O63 6_545 . 6_545 117.4(4) no O61 P62 O624 6_545 . . 153.0(3) no O62 P62 O63 . . 6_545 116.6(3) no O62 P62 O624 . . . 83.3(2) no O63 P62 O624 6_545 . . 71.5(2) no Mn1 O7 Mn2 6_545 . . 131.96(11) no Mn1 O7 Fe4 6_545 . 4_554 112.61(14) no Mn2 O7 Fe4 . . 4_554 111.24(14) no