Materials Data on Zn2Sb3O8 by Materials Project

Abstract

Zn2Sb3O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with nine SbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Zn–O bond distances ranging from 1.99–2.15 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with four equivalent SbO6 octahedra. There are four shorter (2.27 Å) and two longer (2.39 Å) Sb–O bond lengths. In the second Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with four SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.02–2.22 Å. There are three inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Zn and two equivalent Sb atoms. In the second O site, O is bonded to one Zn and three Sb atoms to form a mixture of distorted corner and edge-sharing OZnSb3 trigonal pyramids. In the third O site, O is bonded in a distorted trigonal planar geometry to one Zn and two Sb atoms.