Materials Data on Mn3(P2O7)2 by Materials Project

Abstract

Mn3(P2O7)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with six PO4 tetrahedra and faces with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.12–2.20 Å. In the second Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one MnO6 pentagonal pyramid. There are a spread of Mn–O bond distances ranging from 1.88–2.24 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MnO6 octahedra, a cornercorner with one MnO6 pentagonal pyramid, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–45°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MnO6 octahedra, corners with two equivalent MnO6 pentagonal pyramids, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–45°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+2.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Mn+2.67+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.67+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Mn+2.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.67+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.67+ and one P5+ atom.