Materials Data on Ca3SiCSO25 by Materials Project

Abstract

Ca3SiCSO23O2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules and one Ca3SiCSO23 sheet oriented in the (0, 0, 1) direction. In the Ca3SiCSO23 sheet, there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.89 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.21–2.81 Å. In the third Ca site, Ca is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.59 Å. Si is bonded in a distorted trigonal bipyramidal geometry to five O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.98 Å. C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.21 Å) and two longer (1.38 Å) C–O bond length. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are twenty-three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. 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 distorted bent 120 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 single-bond geometry to one C atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one C and one O atom. The O–O bond length is 1.41 Å. In the seventh O site, O is bonded in a distorted single-bond geometry to one C and one O atom. The O–O bond length is 1.42 Å. In the eighth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca, one Si, and one O atom. The O–O bond length is 1.40 Å. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Si, and one O atom. The O–O bond length is 1.33 Å. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ca and one Si atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one Ca, one Si, and one O atom. The O–O bond length is 1.36 Å. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one O atom. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. The O–O bond length is 1.23 Å. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. The O–O bond length is 1.24 Å. In the nineteenth O site, O is bonded in a single-bond geometry to one O atom. In the twentieth O site, O is bonded in a single-bond geometry to one O atom. In the twenty-first O site, O is bonded in a distorted water-like geometry to one Ca and one O atom. In the twenty-second O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. In the twenty-third O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom.