Materials Data on Ca3MnS2O17 by Materials Project

Abstract

Ca3MnS2O17 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are three 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 2.31–2.72 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 2.33–2.69 Å. In the third 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 2.35–2.70 Å. Mn is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 1.72–1.95 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ca and one Mn atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ca and one Mn atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ca and one Mn atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ca and one S atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one S atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one S atom. In the seventh O site, O is bonded in a single-bond geometry to one S atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to two Ca atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to two Ca atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to two Ca atoms.