Materials Data on Tb4GaSbS9 by Materials Project

Abstract

Tb4GaSbS9 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. there are four inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tb–S bond distances ranging from 2.72–3.03 Å. In the second Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tb–S bond distances ranging from 2.73–2.86 Å. In the third Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tb–S bond distances ranging from 2.73–2.84 Å. In the fourth Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tb–S bond distances ranging from 2.71–2.81 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 2.29–2.33 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 2.48–2.86 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 Tb3+ and one Ga3+ atom. In the third S2- site, S2- is bonded to four Tb3+ atoms to form distorted STb4 trigonal pyramids that share a cornercorner with one STb3Ga tetrahedra, corners with four STb4 trigonal pyramids, an edgeedge with one STb3Ga tetrahedra, and edges with two STb4 trigonal pyramids. In the fourth S2- site, S2- is bonded to four Tb3+ atoms to form distorted STb4 trigonal pyramids that share a cornercorner with one STb3Ga tetrahedra, corners with four STb4 trigonal pyramids, an edgeedge with one STb3Ga tetrahedra, and edges with two STb4 trigonal pyramids. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Tb3+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Tb3+ and one Sb3+ atom. In the seventh S2- site, S2- is bonded to four Tb3+ atoms to form distorted STb4 trigonal pyramids that share a cornercorner with one STb3Ga tetrahedra, corners with four STb4 trigonal pyramids, an edgeedge with one STb3Ga tetrahedra, and edges with two STb4 trigonal pyramids. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to one Tb3+ and two equivalent Sb3+ atoms. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to two Tb3+, one Ga3+, and one Sb3+ atom. In the tenth S2- site, S2- is bonded to three Tb3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing STb3Ga tetrahedra.