Materials Data on Bi(PO3)4 by Materials Project

Abstract

Bi(PO3)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Bi5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.41 Å. There are two inequivalent P+4.75+ sites. In the first P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P+4.75+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P+4.75+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P+4.75+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P+4.75+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P+4.75+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P+4.75+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P+4.75+ atoms.