Materials Data on Mn2PO4F by Materials Project

Abstract

Mn2(PO4)F crystallizes in the monoclinic C2/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 four O2- and two equivalent F1- atoms. There are a spread of Mn–O bond distances ranging from 2.15–2.22 Å. There are one shorter (2.14 Å) and one longer (2.61 Å) Mn–F bond lengths. In the second Mn2+ site, Mn2+ 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 a spread of Mn–O bond distances ranging from 2.16–2.23 Å. There are one shorter (2.17 Å) and one longer (2.40 Å) Mn–F bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are four 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 distorted trigonal planar geometry to two equivalent Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one P5+ atom. F1- is bonded in a 4-coordinate geometry to four Mn2+ atoms.