Materials Data on Bi3BO6 by Materials Project

Abstract

BBi3O6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four equivalent BiO6 octahedra and edges with two equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of B–O bond distances ranging from 1.45–1.56 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.79 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with two equivalent BO4 tetrahedra, edges with two equivalent BiO6 octahedra, and an edgeedge with one BO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Bi–O bond distances ranging from 2.28–2.52 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Bi3+ atoms.