Materials Data on Ca2Y2Si4CO16 by Materials Project

Abstract

Ca2Y2Si4CO16 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.96 Å. Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.25–2.51 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 1.62–1.66 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 1.62–1.68 Å. C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.29 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca, one Y, and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Ca atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Ca and two Si atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to one Ca, one Y, and one Si atom. In the fifth O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Y, and one Si atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent 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 3-coordinate geometry to two equivalent Y and one Si atom. In the ninth O site, O is bonded in a 1-coordinate geometry to one Ca, one Y, and one C atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms.