Materials Data on Zn2CuSbO6 by Materials Project
CuZn2SbO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent SbO6 octahedra, corners with two equivalent ZnO6 tetrahedra, and edges with two equivalent ZnO6 tetrahedra. The corner-sharing octahedra tilt angles range from 37–50°. There are a spread of Cu–O bond distances ranging from 1.87–2.45 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.11–2.64 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 tetrahedra that share corners with two equivalent CuO6 octahedra, corners with two equivalent SbO6 octahedra, edges with two equivalent CuO6 octahedra, edges with two equivalent SbO6 octahedra, and edges with two equivalent ZnO6 tetrahedra. The corner-sharing octahedra tilt angles range from 65–73°. There are a spread of Zn–O bond distances ranging from 2.00–2.65 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent CuO6 octahedra, corners with two equivalent ZnO6 tetrahedra, and edges with two equivalent ZnO6 tetrahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of Sb–O bond distances ranging from 1.96–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cu3+, two equivalent Zn2+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cu3+, three Zn2+, and one Sb5+ atom. In the third O2- site, O2- is bonded to two Zn2+ and two equivalent Sb5+ atoms to form OZn2Sb2 tetrahedra that share corners with two equivalent OZn2Sb2 tetrahedra and corners with two equivalent OZn2Cu2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two equivalent Cu3+ and two Zn2+ atoms to form distorted OZn2Cu2 trigonal pyramids that share corners with two equivalent OZn2Sb2 tetrahedra and corners with two equivalent OZn2Cu2 trigonal pyramids.