Materials Data on CdSiO3 by Materials Project

Abstract

CdSiO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with six SiO4 tetrahedra and edges with six CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.34–2.42 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with five SiO4 tetrahedra, edges with four CdO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.21–2.56 Å. In the third Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with five SiO4 tetrahedra, edges with four CdO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.27–2.50 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six CdO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–75°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six CdO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–74°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four CdO6 octahedra, corners with two SiO4 tetrahedra, and edges with two CdO6 octahedra. The corner-sharing octahedra tilt angles range from 14–69°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cd2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded to three Cd2+ and one Si4+ atom to form distorted corner-sharing OCd3Si tetrahedra.