Materials Data on Ca(SO5)2 by Materials Project

Abstract

Ca(SO5)2 crystallizes in the hexagonal P6_4 space group. The structure is three-dimensional. Ca is bonded in a distorted hexagonal bipyramidal geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.96 Å. S is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of S–O bond distances ranging from 1.44–1.49 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one O atom. The O–O bond length is 1.22 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Ca and one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ca and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one O atom.