Materials Data on Bi3B7O12 by Materials Project

Abstract

B7Bi3O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent B+2.14+ sites. In the first B+2.14+ site, B+2.14+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the second B+2.14+ site, B+2.14+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the third B+2.14+ site, B+2.14+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.53 Å. In the fourth B+2.14+ site, B+2.14+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.40 Å) B–O bond length. In the fifth B+2.14+ site, B+2.14+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the sixth B+2.14+ site, B+2.14+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the seventh B+2.14+ site, B+2.14+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.38–2.96 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.47–2.95 Å. In the third Bi3+ site, Bi3+ is bonded in a bent 150 degrees geometry to two O2- atoms. There are one shorter (2.48 Å) and one longer (2.51 Å) Bi–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B+2.14+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B+2.14+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two B+2.14+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two B+2.14+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two B+2.14+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two B+2.14+ and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two B+2.14+ and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B+2.14+ and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B+2.14+ and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B+2.14+ and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two B+2.14+ and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two B+2.14+ atoms.