Materials Data on Ho6Mg(GeS7)2 by Materials Project

Abstract

MgHo6(GeS7)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. Mg2+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.56 Å) and three longer (2.59 Å) Mg–S bond lengths. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ho–S bond distances ranging from 2.72–3.03 Å. In the second Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.71–3.38 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.21 Å) and three longer (2.24 Å) Ge–S bond lengths. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.22 Å) and three longer (2.24 Å) Ge–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ho3+ and one Ge4+ atom to form corner-sharing SHo3Ge tetrahedra. In the second S2- site, S2- is bonded to three equivalent Ho3+ and one Ge4+ atom to form corner-sharing SHo3Ge tetrahedra. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Mg2+ and four Ho3+ atoms. In the sixth S2- site, S2- is bonded to one Mg2+ and three Ho3+ atoms to form distorted SHo3Mg trigonal pyramids that share corners with three SHo3Ge tetrahedra and edges with two equivalent SHo3Mg trigonal pyramids.