Materials Data on Bi2(BO3)3 by Materials Project

Abstract

Bi2(BO3)3 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent B sites. In the first B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with four BiO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of B–O bond distances ranging from 1.43–1.52 Å. In the second B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with four BiO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of B–O bond distances ranging from 1.43–1.52 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six BO4 tetrahedra and edges with three equivalent BiO6 octahedra. There are three shorter (2.28 Å) and three longer (2.30 Å) Bi–O bond lengths. In the second Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six BO4 tetrahedra and edges with three equivalent BiO6 octahedra. There are three shorter (2.24 Å) and three longer (2.26 Å) Bi–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent B atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one B and two Bi atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two equivalent B atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one B and two Bi atoms.