Materials Data on Cu3Sb by Materials Project

Abstract

Cu3Sb is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six equivalent Sb3- atoms to form distorted CuSb6 octahedra that share corners with six equivalent CuSb6 octahedra, corners with twenty-four equivalent CuSb4 tetrahedra, edges with twelve equivalent CuSb6 octahedra, and faces with eight equivalent CuSb4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Sb bond lengths are 3.11 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent Sb3- atoms to form CuSb4 tetrahedra that share corners with twelve equivalent CuSb6 octahedra, corners with sixteen equivalent CuSb4 tetrahedra, edges with six equivalent CuSb4 tetrahedra, and faces with four equivalent CuSb6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Cu–Sb bond lengths are 2.70 Å. Sb3- is bonded in a distorted body-centered cubic geometry to fourteen Cu1+ atoms.