Materials Data on La9In(SiS7)3 by Materials Project

Abstract

La9In(SiS7)3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six 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 2.92–3.17 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 2.85–3.20 Å. In the third 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 2.90–3.13 Å. In the fourth 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 2.84–3.20 Å. In the fifth 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 2.89–3.13 Å. In the sixth 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 2.92–3.17 Å. In3+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.65 Å) and three longer (2.67 Å) In–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 (2.12 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 a spread of Si–S bond distances ranging from 2.12–2.16 Å. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one In3+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four La3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one In3+ atom. The S–In bond length is 2.67 Å. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one In3+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one In3+ atom. The S–In bond length is 2.65 Å. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to four La3+ atoms. In the seventh S2- site, S2- is bonded in a distorted tetrahedral geometry to three La3+ and one Si4+ atom. In the eighth S2- site, S2- is bonded in a distorted tetrahedral geometry to three La3+ and one Si4+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom.