DOI: 10.17188/1270607
title: Materials Data on Nd6S4BrN3 by Materials Project

description: Nd6N3S4Br crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to three equivalent N3-, three S2-, and one Br1- atom. There are one shorter (2.35 Å) and two longer (2.42 Å) Nd–N bond lengths. There are two shorter (2.99 Å) and one longer (3.18 Å) Nd–S bond lengths. The Nd–Br bond length is 3.22 Å. In the second Nd3+ site, Nd3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five S2- atoms. Both Nd–N bond lengths are 2.39 Å. There are a spread of Nd–S bond distances ranging from 2.79–3.32 Å. In the third Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to one N3-, four S2-, and one Br1- atom. The Nd–N bond length is 2.21 Å. There are two shorter (2.86 Å) and two longer (2.94 Å) Nd–S bond lengths. The Nd–Br bond length is 3.15 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 2-coordinate geometry to two equivalent N3-, three S2-, and two equivalent Br1- atoms. Both Nd–N bond lengths are 2.37 Å. There are one shorter (3.03 Å) and two longer (3.05 Å) Nd–S bond lengths. Both Nd–Br bond lengths are 3.13 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to two N3- and four S2- atoms. There are one shorter (2.33 Å) and one longer (2.36 Å) Nd–N bond lengths. There are two shorter (2.92 Å) and two longer (2.95 Å) Nd–S bond lengths. In the sixth Nd3+ site, Nd3+ is bonded in a 2-coordinate geometry to two N3-, four S2-, and one Br1- atom. There are one shorter (2.37 Å) and one longer (2.45 Å) Nd–N bond lengths. There are two shorter (2.82 Å) and two longer (3.02 Å) Nd–S bond lengths. The Nd–Br bond length is 3.53 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to four Nd3+ atoms to form NNd4 tetrahedra that share corners with eight SNd6 octahedra, corners with two equivalent NNd4 tetrahedra, an edgeedge with one SNd6 octahedra, an edgeedge with one NNd4 tetrahedra, and edges with two equivalent SNd5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 25–69°. In the second N3- site, N3- is bonded to four Nd3+ atoms to form NNd4 tetrahedra that share a cornercorner with one SNd6 octahedra, corners with two equivalent NNd4 tetrahedra, corners with four equivalent SNd5 trigonal bipyramids, edges with two equivalent SNd6 octahedra, edges with two equivalent NNd4 tetrahedra, and an edgeedge with one SNd5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 35°. In the third N3- site, N3- is bonded to four Nd3+ atoms to form NNd4 tetrahedra that share corners with two equivalent NNd4 tetrahedra, corners with two equivalent SNd5 trigonal bipyramids, edges with four equivalent SNd6 octahedra, and an edgeedge with one NNd4 tetrahedra. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to six Nd3+ atoms to form distorted SNd6 octahedra that share corners with two equivalent SNd6 octahedra, corners with four equivalent NNd4 tetrahedra, corners with two equivalent SNd5 trigonal bipyramids, edges with two equivalent SNd6 octahedra, edges with four equivalent NNd4 tetrahedra, and an edgeedge with one SNd5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 35°. In the second S2- site, S2- is bonded to six Nd3+ atoms to form distorted SNd6 octahedra that share corners with five NNd4 tetrahedra, a cornercorner with one SNd5 trigonal bipyramid, edges with four equivalent SNd6 octahedra, edges with three NNd4 tetrahedra, and edges with two equivalent SNd5 trigonal bipyramids. In the third S2- site, S2- is bonded to five Nd3+ atoms to form distorted SNd5 trigonal bipyramids that share corners with three SNd6 octahedra, corners with six NNd4 tetrahedra, edges with three SNd6 octahedra, edges with three NNd4 tetrahedra, and edges with two equivalent SNd5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 27–39°. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to six Nd3+ atoms. Br1- is bonded in a 4-coordinate geometry to five Nd3+ atoms.