Materials Data on Ca2SiO6 by Materials Project

Abstract

Ca2SiO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four 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 2.33–2.48 Å. In the second 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 2.33–2.49 Å. In the third 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 2.35–2.58 Å. In the fourth 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 2.34–2.79 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the second Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are twelve inequivalent O sites. In the first O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si tetrahedra that share corners with four OCa4 tetrahedra and edges with two OCa3Si tetrahedra. In the second O site, O is bonded in a 1-coordinate geometry to three Ca and one Si atom. In the third O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the fourth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one Si atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one Si atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Ca and one Si atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Ca and one Si atom. In the ninth O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si tetrahedra that share corners with four OCa4 tetrahedra and edges with two OCa3Si tetrahedra. In the tenth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two Ca atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two Ca atoms.