Materials Data on Mn3(PO4)2 by Materials Project

Abstract

Mn3(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.10–2.73 Å. In the second Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with five PO4 tetrahedra and a cornercorner with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.04–2.42 Å. In the third Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one MnO5 square pyramid, corners with five PO4 tetrahedra, and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.11–2.29 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 two equivalent MnO5 square pyramids and corners with two equivalent MnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MnO5 square pyramids and corners with three equivalent MnO5 trigonal bipyramids. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate 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 Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom.