Materials Data on Cu10Sb3 by Materials Project

Abstract

Cu10Sb3 is beta-derived structured and crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are four inequivalent Cu sites. In the first Cu site, Cu is bonded to nine Cu and three equivalent Sb atoms to form CuCu9Sb3 cuboctahedra that share corners with six equivalent SbCu12 cuboctahedra, corners with twelve CuCu8Sb4 cuboctahedra, edges with six equivalent SbCu12 cuboctahedra, edges with twelve CuCu8Sb4 cuboctahedra, faces with three equivalent SbCu12 cuboctahedra, and faces with seventeen CuCu9Sb3 cuboctahedra. There are six shorter (2.61 Å) and three longer (2.80 Å) Cu–Cu bond lengths. All Cu–Sb bond lengths are 2.76 Å. In the second Cu site, Cu is bonded to eight Cu and four equivalent Sb atoms to form distorted CuCu8Sb4 cuboctahedra that share corners with five equivalent SbCu12 cuboctahedra, corners with thirteen CuCu9Sb3 cuboctahedra, edges with five equivalent SbCu12 cuboctahedra, edges with thirteen CuCu8Sb4 cuboctahedra, faces with four equivalent SbCu12 cuboctahedra, and faces with sixteen CuCu8Sb4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.58–3.04 Å. There are a spread of Cu–Sb bond distances ranging from 2.78–2.83 Å. In the third Cu site, Cu is bonded to eight Cu and four equivalent Sb atoms to form distorted CuCu8Sb4 cuboctahedra that share corners with five equivalent SbCu12 cuboctahedra, corners with thirteen CuCu9Sb3 cuboctahedra, edges with three equivalent SbCu12 cuboctahedra, edges with fifteen CuCu8Sb4 cuboctahedra, faces with four equivalent SbCu12 cuboctahedra, and faces with sixteen CuCu9Sb3 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.61–2.88 Å. There are a spread of Cu–Sb bond distances ranging from 2.72–2.82 Å. In the fourth Cu site, Cu is bonded to nine Cu and three equivalent Sb atoms to form distorted CuCu9Sb3 cuboctahedra that share corners with four equivalent SbCu12 cuboctahedra, corners with fourteen CuCu9Sb3 cuboctahedra, edges with four equivalent SbCu12 cuboctahedra, edges with fourteen CuCu9Sb3 cuboctahedra, faces with five equivalent SbCu12 cuboctahedra, and faces with fifteen CuCu9Sb3 cuboctahedra. Both Cu–Cu bond lengths are 2.57 Å. There are two shorter (2.75 Å) and one longer (2.90 Å) Cu–Sb bond lengths. Sb is bonded to twelve Cu atoms to form SbCu12 cuboctahedra that share corners with two equivalent SbCu12 cuboctahedra, corners with sixteen CuCu9Sb3 cuboctahedra, edges with four equivalent SbCu12 cuboctahedra, edges with fourteen CuCu9Sb3 cuboctahedra, faces with six equivalent SbCu12 cuboctahedra, and faces with fourteen CuCu9Sb3 cuboctahedra.