Materials Data on Cu2Bi3Sb3O14 by Materials Project

Abstract

Cu2Bi3Sb3O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted linear geometry to eight O2- atoms. There are two shorter (1.93 Å) and six longer (2.67 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent SbO6 octahedra and edges with six equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 51°. All Cu–O bond lengths are 2.07 Å. Bi3+ is bonded to eight O2- atoms to form BiO8 hexagonal bipyramids that share edges with four equivalent BiO8 hexagonal bipyramids, edges with two equivalent CuO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.39–2.56 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with four equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–51°. There are two shorter (1.98 Å) and four longer (2.03 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Cu2+ and three equivalent Bi3+ atoms to form distorted corner-sharing OCuBi3 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Cu2+, one Bi3+, and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Cu2+, two equivalent Bi3+, and one Sb5+ atom.