Materials Data on Ca3Al2SO16 by Materials Project

Abstract

Ca3Al2SO16 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.59 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.76 Å. Al is bonded to six O atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.92 Å. S is bonded in a tetrahedral geometry to four O atoms. All S–O bond lengths are 1.49 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one Al atom. In the second O site, O is bonded in a 3-coordinate geometry to two Ca and one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Ca atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one Al atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Ca and two equivalent Al atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Al atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Ca and one Al atom.