Materials Data on Ba4SiGeS8 by Materials Project

Ba4GeSiS8 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.26–3.59 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.28–3.62 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.13–3.56 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.11–3.55 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.20–2.24 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.12 Å) and two longer (2.14 Å) Si–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Ba2+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Si4+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Si4+ atom.