Materials Data on Si6BiO14 by Materials Project

Abstract

Si6BiO14 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are four 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 BiO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–67°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one BiO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the third Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the fourth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.63 Å. Bi is bonded to six O atoms to form distorted BiO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.13–2.48 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a linear geometry to two Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to one Si and one Bi atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a 1-coordinate geometry to one Si and two equivalent Bi atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Si atoms.