Materials Data on La6Si2NiS14 by Materials Project

Abstract

La6NiSi2S14 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 2.82–3.25 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 2.84–3.13 Å. Ni2+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.52 Å) and three longer (2.54 Å) Ni–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 (2.10 Å) and three longer (2.14 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 (2.14 Å) Si–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent La3+ and one Si4+ atom to form distorted corner-sharing SLa3Si tetrahedra. In the second S2- site, S2- is bonded to three equivalent 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 Ni2+ atom. In the fourth S2- site, S2- is bonded to four La3+ and one Ni2+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with four SLa3Si tetrahedra, corners with two equivalent SLa4Ni trigonal bipyramids, and edges with two equivalent SLa4Ni trigonal bipyramids. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom.