Materials Data on Bi3(PO5)2 by Materials Project

Abstract

Bi3(PO5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Bi+3.33+ sites. In the first Bi+3.33+ site, Bi+3.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.54 Å. In the second Bi+3.33+ site, Bi+3.33+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share a cornercorner with one BiO5 square pyramid, corners with four PO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.24–2.52 Å. In the third Bi+3.33+ site, Bi+3.33+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one BiO6 octahedra, corners with three PO4 tetrahedra, and an edgeedge with one BiO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Bi–O bond distances ranging from 2.17–2.50 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BiO6 octahedra and a cornercorner with one BiO5 square pyramid. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BiO6 octahedra and corners with two equivalent BiO5 square pyramids. The corner-sharing octahedra tilt angles range from 49–68°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+3.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi+3.33+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+3.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi+3.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi+3.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi+3.33+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Bi+3.33+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+3.33+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi+3.33+ and one P5+ atom.