Materials Data on MnPO3 by Materials Project

Abstract

MnPO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.09–2.41 Å. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.12–2.71 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.53 Å) and two longer (1.56 Å) P–O bond length. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.56–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Mn2+ and one P4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one P4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn2+ and one P4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one P4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one P4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P4+ atom.