Materials Data on Ca2S2O9 by Materials Project

Abstract

Ca2S2O9 crystallizes in the trigonal P3_2 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 2.40–2.70 Å. In the second Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.65 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the second O site, O is bonded in a single-bond geometry to one Ca atom. In the third O site, O is bonded in a 3-coordinate geometry to two Ca and one S atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the eighth O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the ninth O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom.