DOI: 10.17188/1271204
title: Materials Data on La6S4BrN3 by Materials Project

description: La6N3S4Br crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to three equivalent N3-, three S2-, and one Br1- atom. There are one shorter (2.40 Å) and two longer (2.49 Å) La–N bond lengths. There are two shorter (3.04 Å) and one longer (3.19 Å) La–S bond lengths. The La–Br bond length is 3.26 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to two N3-, four S2-, and one Br1- atom. There are one shorter (2.41 Å) and one longer (2.50 Å) La–N bond lengths. There are two shorter (2.87 Å) and two longer (3.06 Å) La–S bond lengths. The La–Br bond length is 3.54 Å. In the third La3+ site, La3+ is bonded in a 1-coordinate geometry to one N3-, four S2-, and one Br1- atom. The La–N bond length is 2.21 Å. There are two shorter (2.93 Å) and two longer (3.00 Å) La–S bond lengths. The La–Br bond length is 3.18 Å. In the fourth La3+ site, La3+ is bonded in a 2-coordinate geometry to two equivalent N3-, three S2-, and two equivalent Br1- atoms. Both La–N bond lengths are 2.42 Å. There are a spread of La–S bond distances ranging from 3.09–3.12 Å. Both La–Br bond lengths are 3.19 Å. In the fifth La3+ site, La3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five S2- atoms. Both La–N bond lengths are 2.45 Å. There are a spread of La–S bond distances ranging from 2.83–3.34 Å. In the sixth La3+ site, La3+ is bonded in a 6-coordinate geometry to two N3- and four S2- atoms. There are one shorter (2.34 Å) and one longer (2.41 Å) La–N bond lengths. There are two shorter (2.97 Å) and two longer (3.01 Å) La–S bond lengths. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to four La3+ atoms to form NLa4 tetrahedra that share a cornercorner with one SLa6 octahedra, corners with two equivalent NLa4 tetrahedra, corners with four equivalent SLa5 trigonal bipyramids, edges with two equivalent SLa6 octahedra, edges with two equivalent NLa4 tetrahedra, and an edgeedge with one SLa5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 36°. In the second N3- site, N3- is bonded to four La3+ atoms to form NLa4 tetrahedra that share corners with two equivalent NLa4 tetrahedra, corners with two equivalent SLa5 trigonal bipyramids, edges with four equivalent SLa6 octahedra, and an edgeedge with one NLa4 tetrahedra. In the third N3- site, N3- is bonded to four La3+ atoms to form NLa4 tetrahedra that share corners with eight SLa6 octahedra, corners with two equivalent NLa4 tetrahedra, an edgeedge with one SLa6 octahedra, an edgeedge with one NLa4 tetrahedra, and edges with two equivalent SLa5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 25–68°. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six La3+ atoms. In the second S2- site, S2- is bonded to five La3+ atoms to form distorted SLa5 trigonal bipyramids that share corners with three SLa6 octahedra, corners with six NLa4 tetrahedra, edges with three SLa6 octahedra, edges with three NLa4 tetrahedra, and edges with two equivalent SLa5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 26–38°. In the third S2- site, S2- is bonded to six La3+ atoms to form distorted SLa6 octahedra that share corners with two equivalent SLa6 octahedra, corners with four equivalent NLa4 tetrahedra, corners with two equivalent SLa5 trigonal bipyramids, edges with two equivalent SLa6 octahedra, edges with four equivalent NLa4 tetrahedra, and an edgeedge with one SLa5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 35°. In the fourth S2- site, S2- is bonded to six La3+ atoms to form distorted SLa6 octahedra that share corners with five NLa4 tetrahedra, a cornercorner with one SLa5 trigonal bipyramid, edges with four equivalent SLa6 octahedra, edges with three NLa4 tetrahedra, and edges with two equivalent SLa5 trigonal bipyramids. Br1- is bonded in a 5-coordinate geometry to five La3+ atoms.