Materials Data on CaSO6 by Materials Project

Abstract

CaSO6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.96 Å. S is bonded in a distorted water-like geometry to four O atoms. There is two shorter (1.49 Å) and two longer (2.27 Å) S–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two equivalent Ca, one S, and one O atom. The O–O bond length is 1.47 Å. In the second O site, O is bonded in a water-like geometry to one Ca and one S atom. In the third O site, O is bonded in a linear geometry to one Ca and one O atom. The O–O bond length is 1.23 Å. In the fourth O site, O is bonded in a linear geometry to one Ca and one O atom. The O–O bond length is 1.23 Å.