Materials Data on Ca3MnCSO25 by Materials Project

Abstract

Ca3MnSO22CO3 crystallizes in the hexagonal P6_3 space group. The structure is two-dimensional and consists of two carbonic acid molecules and two Ca3MnSO22 sheets oriented in the (0, 0, 1) direction. In each Ca3MnSO22 sheet, Ca is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.60 Å. Mn is bonded in an octahedral geometry to six O atoms. There are three shorter (2.06 Å) and three longer (2.12 Å) Mn–O bond lengths. S is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.45 Å) and three longer (1.51 Å) S–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Ca and one S atom. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.27 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Mn and one O atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ca atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Mn and one O atom. The O–O bond length is 1.28 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Ca and one O 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 single-bond geometry to one Ca atom.