Materials Data on Mn2P2O7F2 by Materials Project

Abstract

Mn2P2O7F2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to four O2- and two equivalent F1- atoms to form MnO4F2 octahedra that share corners with four equivalent PO4 tetrahedra and edges with two equivalent MnO4F2 octahedra. There is two shorter (1.94 Å) and two longer (2.01 Å) Mn–O bond length. Both Mn–F bond lengths are 2.13 Å. In the second Mn3+ site, Mn3+ is bonded to four O2- and two equivalent F1- atoms to form distorted MnO4F2 octahedra that share corners with four equivalent PO4 tetrahedra and edges with two equivalent MnO4F2 octahedra. There are two shorter (2.04 Å) and two longer (2.23 Å) Mn–O bond lengths. Both Mn–F bond lengths are 1.85 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO4F2 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. F1- is bonded in a water-like geometry to two Mn3+ atoms.