Materials Data on MnP2H4O5 by Materials Project

Abstract

MnP2H4O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five PH2O2 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.75–2.29 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two H+0.50- and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There is one shorter (1.41 Å) and one longer (1.42 Å) P–H bond length. There is one shorter (1.53 Å) and one longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to two H+0.50- and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. Both P–H bond lengths are 1.42 Å. There is one shorter (1.53 Å) and one longer (1.54 Å) P–O bond length. There are four inequivalent H+0.50- sites. In the first H+0.50- site, H+0.50- is bonded in a single-bond geometry to one P5+ atom. In the second H+0.50- site, H+0.50- is bonded in a single-bond geometry to one P5+ atom. In the third H+0.50- site, H+0.50- is bonded in a single-bond geometry to one P5+ atom. In the fourth H+0.50- site, H+0.50- is bonded in a single-bond geometry to one P5+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Mn2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn2+ and one P5+ atom.