Materials Data on Li2Mn2P2O7F2 by Materials Project

Abstract

Li2Mn2P2O7F2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded in a distorted single-bond geometry to three O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 2.62–2.67 Å. The Li–F bond length is 1.85 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ 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 are two shorter (2.16 Å) and two longer (2.17 Å) Mn–O bond lengths. Both Mn–F bond lengths are 2.17 Å. In the second Mn2+ site, Mn2+ 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 are two shorter (2.17 Å) and two longer (2.20 Å) Mn–O bond lengths. Both Mn–F bond lengths are 2.14 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 50–61°. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. 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 bent 120 degrees geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+, one Mn2+, and one P5+ atom. F1- is bonded in a 3-coordinate geometry to one Li1+ and two Mn2+ atoms.