Materials Data on Bi2(PO4)3 by Materials Project

Abstract

Bi2(PO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.22–2.28 Å. In the second Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.17–2.22 Å. There are three inequivalent P+4.67+ sites. In the first P+4.67+ site, P+4.67+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–49°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P+4.67+ site, P+4.67+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–49°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P+4.67+ site, P+4.67+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi5+ and one P+4.67+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi5+ and one P+4.67+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi5+ and one P+4.67+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi5+ and one P+4.67+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi5+ and one P+4.67+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi5+ and one P+4.67+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Bi5+ and one P+4.67+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi5+ and one P+4.67+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi5+ and one P+4.67+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi5+ and one P+4.67+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi5+ and one P+4.67+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi5+ and one P+4.67+ atom.