Materials Data on Mn2PO5 by Materials Project

Abstract

Mn2PO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Mn–O bond distances ranging from 2.14–2.67 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.92–2.50 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Mn+2.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn+2.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Mn+2.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Mn+2.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn+2.50+ and one P5+ atom.