Materials Data on Zn3Bi2O7 by Materials Project

Abstract

Zn3Bi2O7 crystallizes in the orthorhombic Cmc2_1 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 ZnO4 tetrahedra that share corners with eight equivalent BiO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–81°. There are a spread of Zn–O bond distances ranging from 2.00–2.12 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with five equivalent BiO6 octahedra and corners with six equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–78°. There are a spread of Zn–O bond distances ranging from 2.01–2.06 Å. Bi4+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with five equivalent BiO6 octahedra and corners with nine ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Bi–O bond distances ranging from 2.20–2.39 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Zn2+ and one Bi4+ atom to form distorted corner-sharing OZn3Bi tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Zn2+ and two equivalent Bi4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two equivalent Bi4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Zn2+ and two equivalent Bi4+ atoms.