Materials Data on CaSi3SnO11 by Materials Project

Abstract

CaSnSi3O11 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent SnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.28–2.85 Å. Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent CaO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.03–2.13 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 two equivalent CaO6 octahedra, corners with two equivalent SnO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–54°. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra, corners with two equivalent SnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Sn, and one Si atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Sn, and one Si atom. In the third O site, O is bonded in a linear geometry to two equivalent Si atoms. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Sn and one Si atom. In the fifth 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 sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms.