2023
DOI: 10.1107/s2053229623006848
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Accurate X-ray diffraction data required for proper evaluation of bond valence sums and global instability indexes: redetermination of the crystal structures of diamond-like Cu2CdSiS4 and Cu2HgSnS4 as a case study

Megan M. Treece,
Jordan C. Kelly,
Kate E. Rosello
et al.

Abstract: Our calculations of the global instability index (G) values for some diamond-like materials with the general formula I2–II–IV–VI4 have indicated that the structures may be unstable or incorrectly determined. To compute the G value of a given compound, the bond valence sums (BVSs) must first be calculated using a crystal structure. Two examples of compounds with high G values, based on data from the literature, are the wurtz–stannite-type dicopper cadmium silicon tetrasulfide (Cu2CdSiS4) and the stannite-type d… Show more

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