Materials Data on Mn2PO5 by Materials Project

Abstract

Mn2PO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four PO4 tetrahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 25–32°. There are a spread of Mn–O bond distances ranging from 2.12–2.26 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four PO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.34 Å. In the third Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with five PO4 tetrahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.05–2.53 Å. In the fourth Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three PO4 tetrahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 25–32°. There are a spread of Mn–O bond distances ranging from 1.97–2.39 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 eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded to four Mn+2.50+ atoms to form distorted edge-sharing OMn4 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to four Mn+2.50+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.50+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.50+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.50+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Mn+2.50+ and one P5+ atom.