Materials Data on Ce2SbS5Br by Materials Project

Abstract

Ce2SbS5Br crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 10-coordinate geometry to seven S2- and three equivalent Br1- atoms. There are a spread of Ce–S bond distances ranging from 2.92–3.10 Å. There are one shorter (3.31 Å) and two longer (3.34 Å) Ce–Br bond lengths. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to eight S2- and one Br1- atom. There are a spread of Ce–S bond distances ranging from 2.97–3.00 Å. The Ce–Br bond length is 3.10 Å. Sb5+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.44–2.76 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ce3+ and one S2- atom to form distorted SCe3S tetrahedra that share corners with four equivalent SCe3S tetrahedra, a cornercorner with one SCe3Sb2 trigonal bipyramid, corners with five equivalent SCe3Sb trigonal pyramids, edges with two equivalent SCe3Sb2 trigonal bipyramids, and a faceface with one SCe3S tetrahedra. The S–S bond length is 2.09 Å. In the second S2- site, S2- is bonded to three Ce3+ and two equivalent Sb5+ atoms to form distorted SCe3Sb2 trigonal bipyramids that share corners with two equivalent SCe3S tetrahedra, corners with four equivalent SCe3Sb2 trigonal bipyramids, corners with three equivalent SCe3Sb trigonal pyramids, edges with four equivalent SCe3S tetrahedra, and edges with two equivalent SCe3Sb trigonal pyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ce3+, one Sb5+, and one Br1- atom. The S–Br bond length is 3.16 Å. In the fourth S2- site, S2- is bonded to three Ce3+ and one Sb5+ atom to form distorted SCe3Sb trigonal pyramids that share corners with ten equivalent SCe3S tetrahedra, corners with three equivalent SCe3Sb2 trigonal bipyramids, corners with two equivalent SCe3Sb trigonal pyramids, and edges with two equivalent SCe3Sb2 trigonal bipyramids. Br1- is bonded in a 5-coordinate geometry to four Ce3+ and one S2- atom.