Materials Data on Zn2BO4 by Materials Project

Abstract

Zn2BO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form a mixture of edge and corner-sharing ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Zn–O bond distances ranging from 2.02–2.21 Å. In the second Zn site, Zn is bonded to six O atoms to form a mixture of edge and corner-sharing ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Zn–O bond distances ranging from 2.01–2.23 Å. B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three Zn and one B atom. In the second O site, O is bonded in a 4-coordinate geometry to three Zn and one B atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Zn and one B atom. In the fourth O site, O is bonded to four Zn atoms to form a mixture of edge and corner-sharing OZn4 tetrahedra.