Materials Data on FeBiPPbO7 by Materials Project

Abstract

FePbBiPO7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Fe2+ is bonded to six O2- atoms to form distorted FeO6 pentagonal pyramids that share a cornercorner with one BiO6 pentagonal pyramid, corners with two equivalent FeO6 pentagonal pyramids, corners with two equivalent PO4 tetrahedra, and edges with two equivalent BiO6 pentagonal pyramids. There are a spread of Fe–O bond distances ranging from 1.94–2.21 Å. Pb4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.41–2.76 Å. Bi3+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share a cornercorner with one FeO6 pentagonal pyramid, corners with two equivalent PO4 tetrahedra, edges with two equivalent FeO6 pentagonal pyramids, and edges with two equivalent BiO6 pentagonal pyramids. There are a spread of Bi–O bond distances ranging from 2.21–2.79 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 pentagonal pyramids and corners with two equivalent BiO6 pentagonal pyramids. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Fe2+, two equivalent Pb4+, and one Bi3+ atom. In the second O2- site, O2- is bonded to one Fe2+, one Pb4+, and two equivalent Bi3+ atoms to form distorted corner-sharing OFeBi2Pb tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Fe2+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe2+, one Pb4+, and one P5+ atom.