Materials Data on Bi2PO6 by Materials Project

Abstract

Bi2PO6 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. Bi+3.50+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.64 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Bi+3.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi+3.50+ and one P5+ atom. In the third O2- site, O2- is bonded to four equivalent Bi+3.50+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra.