Materials Data on ZnBiO3 by Materials Project

Abstract

ZnBiO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with eight BiO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–84°. There are a spread of Zn–O bond distances ranging from 1.99–2.10 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six equivalent BiO6 octahedra and corners with eight equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Bi–O bond distances ranging from 2.12–2.25 Å. In the second Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six equivalent BiO6 octahedra and corners with eight equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Bi–O bond distances ranging from 2.29–2.46 Å. There are three inequivalent O sites. In the first O site, O is bonded to two equivalent Zn and two Bi atoms to form distorted corner-sharing OZn2Bi2 tetrahedra. In the second O site, O is bonded in a trigonal planar geometry to one Zn and two Bi atoms. In the third O site, O is bonded in a trigonal planar geometry to one Zn and two Bi atoms.