Materials Data on CaSO6 by Materials Project

Abstract

CaSO4O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules and two CaSO4 sheets oriented in the (0, 1, 0) direction. In each CaSO4 sheet, Ca is bonded to six O atoms to form distorted CaO6 pentagonal pyramids that share corners with two equivalent SO4 tetrahedra, edges with two equivalent CaO6 pentagonal pyramids, and edges with two equivalent SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.47 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent CaO6 pentagonal pyramids and edges with two equivalent CaO6 pentagonal pyramids. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one S atom. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one S atom. In the third O site, O is bonded in a water-like geometry to one Ca and one S atom. In the fourth O site, O is bonded in a water-like geometry to one Ca and one S atom.