Materials Data on Mn4(PO4)3 by Materials Project

Abstract

Mn4(PO4)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Mn+2.25+ sites. In the first Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with six MnO5 square pyramids and corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.19–2.48 Å. In the second Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with two equivalent MnO6 pentagonal pyramids, corners with two MnO5 square pyramids, corners with three PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.03–2.22 Å. In the third Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with two equivalent MnO6 pentagonal pyramids, corners with two MnO5 square pyramids, corners with three PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.04–2.14 Å. In the fourth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with two equivalent MnO6 pentagonal pyramids, corners with two MnO5 square pyramids, corners with three PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.01–2.17 Å. There are three 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 MnO6 pentagonal pyramids, corners with three MnO5 square pyramids, and an edgeedge with one MnO5 square pyramid. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 pentagonal pyramids, corners with three MnO5 square pyramids, and an edgeedge with one MnO5 square pyramid. There is one shorter (1.51 Å) and three longer (1.57 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 pentagonal pyramids, corners with three MnO5 square pyramids, and an edgeedge with one MnO5 square pyramid. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+2.25+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+2.25+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.25+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.25+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+2.25+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.25+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.25+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.25+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Mn+2.25+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.25+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.25+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.25+ and one P5+ atom.