Materials Data on MgBiPO6 by Materials Project

Abstract

MgBiPO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Mg2+ is bonded to five O2- atoms to form distorted MgO5 square pyramids that share corners with three equivalent PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.13 Å. Bi5+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.51 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MgO5 square pyramids. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two equivalent Bi5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Mg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P5+ atom.