Materials Data on Cd2SO6 by Materials Project

Abstract

Cd2SO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cd sites. In the first Cd site, Cd is bonded to six O atoms to form distorted CdO6 octahedra that share corners with two equivalent CdO6 pentagonal pyramids, corners with three equivalent SO4 tetrahedra, an edgeedge with one CdO6 octahedra, and edges with two equivalent CdO6 pentagonal pyramids. There are a spread of Cd–O bond distances ranging from 2.21–2.45 Å. In the second Cd site, Cd is bonded to six O atoms to form distorted CdO6 pentagonal pyramids that share corners with two equivalent CdO6 octahedra, corners with three equivalent SO4 tetrahedra, edges with two equivalent CdO6 octahedra, and an edgeedge with one CdO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Cd–O bond distances ranging from 2.22–2.46 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent CdO6 octahedra and corners with three equivalent CdO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are six inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Cd atoms. In the second O site, O is bonded in a 1-coordinate geometry to two Cd and one S atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one S atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Cd and one S atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one S atom. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Cd atoms.