Materials Data on Ca2SiO5 by Materials Project

Abstract

Ca2SiO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.54 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.52 Å. In the third Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with five SiO4 tetrahedra and an edgeedge with one CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.55 Å. In the fourth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with five SiO4 tetrahedra and an edgeedge with one CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.54 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with five CaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–69°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with five CaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–69°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Ca and one Si atom. In the second O site, O is bonded in a 3-coordinate geometry to two Ca and one Si atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the fifth O site, O is bonded in a trigonal planar geometry to three Ca atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the eighth O site, O is bonded to three Ca and one Si atom to form distorted edge-sharing OCa3Si trigonal pyramids. In the ninth O site, O is bonded in a trigonal planar geometry to three Ca atoms. In the tenth O site, O is bonded to three Ca and one Si atom to form distorted edge-sharing OCa3Si trigonal pyramids.