Materials Data on Mn2PO4 by Materials Project

Mn2PO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with four equivalent MnO6 octahedra, corners with four equivalent MnO6 pentagonal pyramids, corners with four equivalent PO4 tetrahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–83°. There are a spread of Mn–O bond distances ranging from 2.16–2.64 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 pentagonal pyramids, corners with two equivalent PO4 tetrahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent MnO6 pentagonal pyramids, and edges with two equivalent PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.35–2.43 Å. P4+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent MnO6 pentagonal pyramids, edges with two equivalent MnO6 octahedra, and an edgeedge with one MnO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 61°. There are a spread of P–O bond distances ranging from 1.55–1.59 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Mn2+ and one P4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn2+ and one P4+ atom. In the third O2- site, O2- is bonded to three Mn2+ and one P4+ atom to form distorted corner-sharing OMn3P tetrahedra.