Materials Data on Ho4GaSbS9 by Materials Project

Ho4GaSbS9 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. there are four inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ho–S bond distances ranging from 2.72–2.84 Å. In the second Ho3+ site, Ho3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ho–S bond distances ranging from 2.71–2.82 Å. In the third 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 2.70–3.00 Å. In the fourth Ho3+ site, Ho3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ho–S bond distances ranging from 2.69–2.80 Å. Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.29–2.32 Å. Sb3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–2.85 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Ga3+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two Ho3+ and one Ga3+ atom. In the third S2- site, S2- is bonded to four Ho3+ atoms to form distorted SHo4 trigonal pyramids that share a cornercorner with one SHo3Ga tetrahedra, corners with four SHo4 trigonal pyramids, an edgeedge with one SHo3Ga tetrahedra, and edges with two SHo4 trigonal pyramids. In the fourth S2- site, S2- is bonded to four Ho3+ atoms to form distorted SHo4 trigonal pyramids that share a cornercorner with one SHo3Ga tetrahedra, corners with four SHo4 trigonal pyramids, an edgeedge with one SHo3Ga tetrahedra, and edges with two SHo4 trigonal pyramids. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ho3+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Sb3+ atom. In the seventh S2- site, S2- is bonded to four Ho3+ atoms to form distorted SHo4 trigonal pyramids that share a cornercorner with one SHo3Ga tetrahedra, corners with four SHo4 trigonal pyramids, an edgeedge with one SHo3Ga tetrahedra, and edges with two SHo4 trigonal pyramids. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to one Ho3+ and two equivalent Sb3+ atoms. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to two Ho3+, one Ga3+, and one Sb3+ atom. In the tenth S2- site, S2- is bonded to three Ho3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SHo3Ga tetrahedra.