DOI: 10.17188/1283629
title: Materials Data on Ce6S4BrN3 by Materials Project

description: Ce6N3S4Br crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 2-coordinate geometry to two N3-, four S2-, and one Br1- atom. There are one shorter (2.32 Å) and one longer (2.42 Å) Ce–N bond lengths. There are two shorter (2.83 Å) and two longer (2.95 Å) Ce–S bond lengths. The Ce–Br bond length is 3.45 Å. In the second Ce3+ site, Ce3+ is bonded in a 1-coordinate geometry to one N3-, four S2-, and one Br1- atom. The Ce–N bond length is 2.21 Å. There are two shorter (2.88 Å) and two longer (2.89 Å) Ce–S bond lengths. The Ce–Br bond length is 3.08 Å. In the third Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to three equivalent N3-, three S2-, and one Br1- atom. There are one shorter (2.33 Å) and two longer (2.40 Å) Ce–N bond lengths. There are two shorter (2.91 Å) and one longer (3.06 Å) Ce–S bond lengths. The Ce–Br bond length is 3.18 Å. In the fourth Ce3+ site, Ce3+ is bonded in a 2-coordinate geometry to two equivalent N3-, three S2-, and two equivalent Br1- atoms. Both Ce–N bond lengths are 2.35 Å. There are a spread of Ce–S bond distances ranging from 2.98–3.07 Å. Both Ce–Br bond lengths are 3.12 Å. In the fifth Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to two N3- and four S2- atoms. There are one shorter (2.27 Å) and one longer (2.32 Å) Ce–N bond lengths. There are two shorter (2.88 Å) and two longer (2.94 Å) Ce–S bond lengths. In the sixth Ce3+ site, Ce3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five S2- atoms. Both Ce–N bond lengths are 2.39 Å. There are a spread of Ce–S bond distances ranging from 2.79–3.19 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ce3+ atoms to form NCe4 tetrahedra that share corners with eight SCe6 octahedra, corners with two equivalent NCe4 tetrahedra, an edgeedge with one SCe6 octahedra, an edgeedge with one NCe4 tetrahedra, and edges with two equivalent SCe5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 26–67°. In the second N3- site, N3- is bonded to four Ce3+ atoms to form NCe4 tetrahedra that share a cornercorner with one SCe6 octahedra, corners with two equivalent NCe4 tetrahedra, corners with four equivalent SCe5 trigonal bipyramids, edges with two equivalent SCe6 octahedra, edges with two equivalent NCe4 tetrahedra, and an edgeedge with one SCe5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 36°. In the third N3- site, N3- is bonded to four Ce3+ atoms to form NCe4 tetrahedra that share corners with two equivalent NCe4 tetrahedra, corners with two equivalent SCe5 trigonal bipyramids, edges with four equivalent SCe6 octahedra, and an edgeedge with one NCe4 tetrahedra. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Ce3+ atoms. In the second S2- site, S2- is bonded to five Ce3+ atoms to form distorted SCe5 trigonal bipyramids that share corners with three SCe6 octahedra, corners with six NCe4 tetrahedra, edges with three SCe6 octahedra, edges with three NCe4 tetrahedra, and edges with two equivalent SCe5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 28–39°. In the third S2- site, S2- is bonded to six Ce3+ atoms to form distorted SCe6 octahedra that share corners with two equivalent SCe6 octahedra, corners with four equivalent NCe4 tetrahedra, corners with two equivalent SCe5 trigonal bipyramids, edges with two equivalent SCe6 octahedra, edges with four equivalent NCe4 tetrahedra, and an edgeedge with one SCe5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 35°. In the fourth S2- site, S2- is bonded to six Ce3+ atoms to form distorted SCe6 octahedra that share corners with five NCe4 tetrahedra, a cornercorner with one SCe5 trigonal bipyramid, edges with four equivalent SCe6 octahedra, edges with three NCe4 tetrahedra, and edges with two equivalent SCe5 trigonal bipyramids. Br1- is bonded in a 5-coordinate geometry to five Ce3+ atoms.