Materials Data on La6Co(SiS7)2 by Materials Project

Abstract

La6Co(SiS7)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.83–3.29 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.84–3.12 Å. Co2+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.51 Å) and three longer (2.60 Å) Co–S bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.11 Å) and three longer (2.15 Å) Si–S bond lengths. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.11 Å) and three longer (2.15 Å) Si–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent La3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent La3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Co2+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Co2+ atom.