Materials Data on MnPHO3 by Materials Project

Abstract

Mn(HPO3) 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 a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.11–2.73 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PHO3 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.09–2.46 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one H1- and three O2- atoms to form distorted PHO3 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. The P–H bond length is 1.41 Å. There is two shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to one H1- and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 36–45°. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a single-bond geometry to one P5+ atom. In the second H1- site, H1- is bonded in a single-bond geometry to one P5+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Mn2+ and one P5+ atom.