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To compute the\n                    <jats:italic>G<\/jats:italic>\n                    value of a given compound, the bond valence sums (BVSs) must first be calculated using a crystal structure. Two examples of compounds with high\n                    <jats:italic>G<\/jats:italic>\n                    values, based on data from the literature, are the wurtz\u2013stannite-type dicopper cadmium silicon tetrasulfide (Cu\n                    <jats:sub>2<\/jats:sub>\n                    CdSiS\n                    <jats:sub>4<\/jats:sub>\n                    ) and the stannite-type dicopper mercury tin tetrasulfide (Cu\n                    <jats:sub>2<\/jats:sub>\n                    HgSnS\n                    <jats:sub>4<\/jats:sub>\n                    ), which were first reported in 1967 and 1965, respectively. In the present study, Cu\n                    <jats:sub>2<\/jats:sub>\n                    CdSiS\n                    <jats:sub>4<\/jats:sub>\n                    and Cu\n                    <jats:sub>2<\/jats:sub>\n                    HgSnS\n                    <jats:sub>4<\/jats:sub>\n                    were prepared by solid-state synthesis at 1000 and 900\u2005\u00b0C, respectively. The phase purity was assessed by powder X-ray diffraction. Optical diffuse reflectance UV\/Vis\/NIR spectroscopy was used to estimate the optical bandgaps of 2.52 and 0.83\u2005eV for Cu\n                    <jats:sub>2<\/jats:sub>\n                    CdSiS\n                    <jats:sub>4<\/jats:sub>\n                    and Cu\n                    <jats:sub>2<\/jats:sub>\n                    HgSnS\n                    <jats:sub>4<\/jats:sub>\n                    , respectively. The structures were solved and refined using single-crystal X-ray diffraction data. The structure type of Cu\n                    <jats:sub>2<\/jats:sub>\n                    CdSiS\n                    <jats:sub>4<\/jats:sub>\n                    was confirmed, where Cd\n                    <jats:sup>2+<\/jats:sup>\n                    , Si\n                    <jats:sup>4+<\/jats:sup>\n                    and two of the three crystallographically unique S\n                    <jats:sup>2\u2212<\/jats:sup>\n                    ions lie on a mirror plane. The structure type of Cu\n                    <jats:sub>2<\/jats:sub>\n                    HgSnS\n                    <jats:sub>4<\/jats:sub>\n                    was also verified, where all ions lie on special positions. The S\n                    <jats:sup>2\u2212<\/jats:sup>\n                    ion resides on a mirror plane, the Cu\n                    <jats:sup>+<\/jats:sup>\n                    ion is situated on a fourfold rotary inversion axis and both the Hg\n                    <jats:sup>2+<\/jats:sup>\n                    and the Sn\n                    <jats:sup>4+<\/jats:sup>\n                    ions are located on the intersection of a fourfold rotary inversion axis, a mirror plane and a twofold rotation axis. Using the crystal structures solved and refined here, the\n                    <jats:italic>G<\/jats:italic>\n                    values were reassessed and found to be in the range that indicates reasonable strain for a stable crystal structure. This work, together with some examples gathered from the literature, shows that accurate data collected on modern instrumentation should be used to reliably calculate BVSs and\n                    <jats:italic>G<\/jats:italic>\n                    values.\n                  <\/jats:p>","DOI":"10.1107\/s2053229623006848","type":"journal-article","created":{"date-parts":[[2023,8,9]],"date-time":"2023-08-09T07:27:29Z","timestamp":1691566049000},"page":"353-364","update-policy":"https:\/\/doi.org\/10.1107\/cm_01","source":"Crossref","is-referenced-by-count":1,"title":["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 Cu\n                    <sub>2<\/sub>\n                    CdSiS\n                    <sub>4<\/sub>\n                    and Cu\n                    <sub>2<\/sub>\n                    HgSnS\n                    <sub>4<\/sub>\n                    as a case study"],"prefix":"10.1107","volume":"79","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-8857-6295","authenticated-orcid":true,"given":"Megan M.","family":"Treece","sequence":"first","affiliation":[{"id":[{"id":"https:\/\/ror.org\/01an3r305","id-type":"ROR","asserted-by":"publisher"}]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6539-9169","authenticated-orcid":true,"given":"Jordan C.","family":"Kelly","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/01an3r305","id-type":"ROR","asserted-by":"publisher"}]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Kate E.","family":"Rosello","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/01an3r305","id-type":"ROR","asserted-by":"publisher"}]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Andrew J.","family":"Craig","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/01an3r305","id-type":"ROR","asserted-by":"publisher"}]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8281-5091","authenticated-orcid":true,"given":"Jennifer A.","family":"Aitken","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/01an3r305","id-type":"ROR","asserted-by":"publisher"}]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"329","published-online":{"date-parts":[[2023,8,15]]},"reference":[{"key":"vx3001_bb1","unstructured":"Aitken, J. 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