Materials Data on MnP2O5 by Materials Project

Abstract

MnP2O5 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 in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.98–2.26 Å. In the second Mn2+ site, Mn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.62–2.13 Å. There are four inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.52 Å) and one longer (1.54 Å) P–O bond length. In the second P4+ site, P4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.51 Å) and one longer (1.53 Å) P–O bond length. In the third P4+ site, P4+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. In the fourth P4+ site, P4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.51 Å) and one longer (1.54 Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+ and one P4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mn2+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one P4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P4+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Mn2+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+ and one P4+ atom.