On 11/11/2015 08:52 AM, Farquhar, Erik wrote:
Bond valence sums might come in handy as a sanity check if you are trying to justify a 4C site over 6C, although it doesn't handle geometric distortions very well (not likely to be an issue in your case). Have a look at Thorp, Inorg. Chem. 1992, 31, 1585-1588 DOI: 10.1021/ic00035a012 and Liu&Thorp, Inorg. Chem. 1993, 32, 19, 4102-4105, 10.1021/ic00071a023. Be aware that there is an error in the table in the first paper: the r0 values for Zn-O and Zn-S are transposed. Unfortunately a Zn-S r0 isn't given, but you might find one going back to the parent Brown & Altermott reference or alternatively can interpolate from Cu and Ni values.
Really excellent point! Artemis has a few ways of integrating bond valence sums into the workflow: http://bruceravel.github.io/demeter/artug/extended/bvs.html B -- Bruce Ravel ------------------------------------ bravel@bnl.gov National Institute of Standards and Technology Synchrotron Science Group at NSLS-II Building 535A Upton NY, 11973 Homepage: http://bruceravel.github.io/home/ Software: https://github.com/bruceravel Demeter: http://bruceravel.github.io/demeter/