Materials Data on Sc5Sb3 by Materials Project

Abstract

Sc5Sb3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Sc sites. In the first Sc site, Sc is bonded to five Sb atoms to form distorted ScSb5 square pyramids that share corners with five equivalent ScSb6 octahedra, corners with four equivalent ScSb5 trigonal bipyramids, an edgeedge with one ScSb6 octahedra, edges with two equivalent ScSb5 square pyramids, an edgeedge with one ScSb5 trigonal bipyramid, a faceface with one ScSb6 octahedra, and a faceface with one ScSb5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–46°. There are a spread of Sc–Sb bond distances ranging from 2.95–3.00 Å. In the second Sc site, Sc is bonded to five Sb atoms to form distorted ScSb5 trigonal bipyramids that share corners with six equivalent ScSb6 octahedra, corners with four equivalent ScSb5 square pyramids, edges with two equivalent ScSb6 octahedra, an edgeedge with one ScSb5 square pyramid, edges with two equivalent ScSb5 trigonal bipyramids, and a faceface with one ScSb5 square pyramid. The corner-sharing octahedra tilt angles range from 31–42°. There are a spread of Sc–Sb bond distances ranging from 2.89–3.11 Å. In the third Sc site, Sc is bonded to six Sb atoms to form distorted ScSb6 octahedra that share corners with five equivalent ScSb5 square pyramids, corners with six equivalent ScSb5 trigonal bipyramids, an edgeedge with one ScSb5 square pyramid, edges with two equivalent ScSb5 trigonal bipyramids, faces with two equivalent ScSb6 octahedra, and a faceface with one ScSb5 square pyramid. There are a spread of Sc–Sb bond distances ranging from 2.91–3.18 Å. In the fourth Sc site, Sc is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Sc–Sb bond distances ranging from 2.87–3.24 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 8-coordinate geometry to eight Sc atoms. In the second Sb site, Sb is bonded in a 9-coordinate geometry to nine Sc atoms.