DOI: 10.17188/1652601
title: Materials Data on La6Fe(SiS7)2 by Materials Project

description: La6Fe(SiS7)2 crystallizes in the triclinic P1 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 2.85–3.22 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 2.84–3.21 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 2.82–3.21 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 2.84–3.11 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 2.86–3.11 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 2.84–3.14 Å. Fe2+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Fe–S bond distances ranging from 2.55–2.60 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.11–2.15 Å. 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 (2.14 Å) Si–S bond lengths. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded to three La3+ and one Si4+ atom to form distorted corner-sharing SLa3Si tetrahedra. In the second S2- site, S2- is bonded to three La3+ and one Si4+ atom to form distorted corner-sharing SLa3Si tetrahedra. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Fe2+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Fe2+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Fe2+ atom. In the sixth S2- site, S2- is bonded to four La3+ and one Fe2+ atom to form distorted SLa4Fe trigonal bipyramids that share corners with four SLa3Si tetrahedra, corners with two equivalent SLa4Fe trigonal bipyramids, and edges with two SLa4Fe trigonal bipyramids. In the seventh S2- site, S2- is bonded to four La3+ and one Fe2+ atom to form distorted SLa4Fe trigonal bipyramids that share corners with four SLa3Si tetrahedra, corners with two equivalent SLa4Fe trigonal bipyramids, and edges with two SLa4Fe trigonal bipyramids. In the eighth S2- site, S2- is bonded to four La3+ and one Fe2+ atom to form distorted SLa4Fe trigonal bipyramids that share corners with four SLa3Si tetrahedra, corners with two equivalent SLa4Fe trigonal bipyramids, and edges with two SLa4Fe trigonal bipyramids. 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.