Materials Data on Cu11Sb3 by Materials Project

Abstract

Cu11Sb3 is beta-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Cu sites. In the first Cu site, Cu is bonded to eight Cu and four Sb atoms to form distorted CuCu8Sb4 cuboctahedra that share corners with eight equivalent SbCu12 cuboctahedra, corners with ten CuCu8Sb4 cuboctahedra, edges with eighteen CuCu8Sb4 cuboctahedra, faces with six SbCu12 cuboctahedra, and faces with fourteen CuCu8Sb4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.60–2.99 Å. There are two shorter (2.78 Å) and two longer (2.81 Å) Cu–Sb bond lengths. In the second Cu site, Cu is bonded to eight Cu and four Sb atoms to form distorted CuCu8Sb4 cuboctahedra that share corners with five equivalent SbCu12 cuboctahedra, corners with thirteen CuCu8Sb4 cuboctahedra, edges with four SbCu12 cuboctahedra, edges with fourteen CuCu8Sb4 cuboctahedra, faces with four SbCu12 cuboctahedra, and faces with sixteen CuCu8Sb4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.61–2.81 Å. There are a spread of Cu–Sb bond distances ranging from 2.73–2.83 Å. In the third Cu site, Cu is bonded to nine Cu and three equivalent Sb atoms to form distorted CuCu9Sb3 cuboctahedra that share corners with eight equivalent SbCu12 cuboctahedra, corners with ten CuCu8Sb4 cuboctahedra, edges with two equivalent SbCu12 cuboctahedra, edges with sixteen CuCu8Sb4 cuboctahedra, faces with three equivalent SbCu12 cuboctahedra, and faces with seventeen CuCu8Sb4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.60–2.78 Å. There are a spread of Cu–Sb bond distances ranging from 2.70–2.75 Å. In the fourth Cu site, Cu is bonded to eight Cu and four Sb atoms to form distorted CuCu8Sb4 cuboctahedra that share corners with four equivalent SbCu12 cuboctahedra, corners with fourteen CuCu9Sb3 cuboctahedra, edges with four equivalent SbCu12 cuboctahedra, edges with fourteen CuCu8Sb4 cuboctahedra, faces with four SbCu12 cuboctahedra, and faces with sixteen CuCu8Sb4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.63–2.99 Å. There are a spread of Cu–Sb bond distances ranging from 2.73–2.84 Å. In the fifth Cu site, Cu is bonded to ten Cu and two equivalent Sb atoms to form distorted CuCu10Sb2 cuboctahedra that share a cornercorner with one SbCu12 cuboctahedra, corners with seventeen CuCu9Sb3 cuboctahedra, edges with six SbCu12 cuboctahedra, edges with twelve 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 2.56–2.97 Å. Both Cu–Sb bond lengths are 2.74 Å. In the sixth Cu site, Cu is bonded to nine Cu and three Sb atoms to form distorted CuCu9Sb3 cuboctahedra that share corners with four equivalent SbCu12 cuboctahedra, corners with fourteen CuCu9Sb3 cuboctahedra, edges with two equivalent SbCu12 cuboctahedra, edges with sixteen CuCu8Sb4 cuboctahedra, faces with five SbCu12 cuboctahedra, and faces with fifteen CuCu8Sb4 cuboctahedra. There are two shorter (2.76 Å) and one longer (2.85 Å) Cu–Sb bond lengths. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to twelve Cu atoms to form SbCu12 cuboctahedra that share corners with eighteen CuCu9Sb3 cuboctahedra, edges with six SbCu12 cuboctahedra, edges with twelve CuCu8Sb4 cuboctahedra, faces with six SbCu12 cuboctahedra, and faces with fourteen CuCu8Sb4 cuboctahedra. In the second Sb site, Sb is bonded to twelve Cu atoms to form SbCu12 cuboctahedra that share a cornercorner with one SbCu12 cuboctahedra, corners with seventeen CuCu8Sb4 cuboctahedra, edges with six SbCu12 cuboctahedra, edges with twelve CuCu8Sb4 cuboctahedra, faces with four SbCu12 cuboctahedra, and faces with sixteen CuCu8Sb4 cuboctahedra.