Materials Data on Tb6Mg(GeS7)2 by Materials Project

MgTb6(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 (2.61 Å) Mg–S bond lengths. There are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.75–3.34 Å. In the second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.74–3.26 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 (2.20 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 (2.21 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 in a tetrahedral geometry to three equivalent Tb3+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a tetrahedral geometry to three equivalent Tb3+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one Mg2+ and four Tb3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Mg2+ and four Tb3+ atoms. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Tb3+ and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Tb3+ and one Ge4+ atom.