Materials Data on Zn2SO6 by Materials Project

Abstract

Zn2SO6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Zn sites. In the first Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with three equivalent ZnO4 tetrahedra, corners with three equivalent SO4 tetrahedra, and corners with two equivalent ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.01–2.29 Å. In the second Zn site, Zn is bonded to four O atoms to form distorted ZnO4 tetrahedra that share corners with two equivalent SO4 tetrahedra and corners with three equivalent ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.94–2.12 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with three equivalent ZnO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Zn atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one S atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two Zn and one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Zn and one S atom. In the fifth O site, O is bonded in a trigonal planar geometry to three Zn atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Zn and one S atom.