Materials Data on Zn2BiSbO6 by Materials Project

Abstract

Zn2BiSbO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent BiO6 octahedra, corners with four equivalent SbO6 octahedra, and corners with two equivalent ZnO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 59–79°. There are a spread of Zn–O bond distances ranging from 2.00–2.16 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 trigonal pyramids that share corners with four equivalent BiO6 octahedra, corners with four equivalent SbO6 octahedra, and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–81°. There are a spread of Zn–O bond distances ranging from 2.02–2.19 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent SbO6 octahedra, corners with four equivalent ZnO4 tetrahedra, and corners with four equivalent ZnO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Bi–O bond distances ranging from 2.31–2.38 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent BiO6 octahedra, corners with four equivalent ZnO4 tetrahedra, and corners with four equivalent ZnO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Sb–O bond distances ranging from 1.97–2.26 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one Bi3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one Bi3+, and one Sb5+ atom. In the third O2- site, O2- is bonded to two Zn2+ and two equivalent Sb5+ atoms to form distorted corner-sharing OZn2Sb2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Zn2+ and two equivalent Bi3+ atoms.