Materials Data on CaBe(SiO4)3 by Materials Project

Abstract

(CaBeSi3O11)2O2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional and consists of two oxygen molecules and one CaBeSi3O11 framework. In the CaBeSi3O11 framework, there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with two equivalent BeO4 tetrahedra and corners with six equivalent SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.36–2.48 Å. In the second Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with eight SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.26–2.67 Å. Be is bonded to four O atoms to form BeO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 71°. There is three shorter (1.58 Å) and one longer (1.67 Å) Be–O bond length. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three equivalent CaO6 octahedra and corners with two equivalent BeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–68°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three equivalent CaO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–69°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one BeO4 tetrahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a single-bond geometry to one Si atom. In the fourth O site, O is bonded in a single-bond geometry to one Be atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ca and one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Be and one Si atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one Si atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two Si atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Be and one Si atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Be, and one Si atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Ca and one Si atom.