Materials Data on Ca2Y2Si4C3O23 by Materials Project

Abstract

(Ca2Y2Si4C3O22)2O2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional and consists of four water molecules and one Ca2Y2Si4C3O22 framework. In the Ca2Y2Si4C3O22 framework, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.59 Å. Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.22–2.71 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.30 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Y, and one Si atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Ca and one Y atom. In the third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to one Ca, one Y, and one C atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Y, and one Si atom. In the sixth O site, O is bonded in a single-bond geometry to one Y and one C atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a distorted T-shaped geometry to two equivalent Y and one C atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to one Ca, one Y, and one C atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ca atoms. In the thirteenth O site, O is bonded in a 1-coordinate geometry to one Ca, one Y, and one C atom.