Materials Data on Mn7(PO8)2 by Materials Project

Abstract

Mn7(PO8)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Mn+3.14+ sites. In the first Mn+3.14+ site, Mn+3.14+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent PO4 tetrahedra, corners with four equivalent MnO5 trigonal bipyramids, and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.89–2.48 Å. In the second Mn+3.14+ site, Mn+3.14+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, an edgeedge with one MnO6 octahedra, and an edgeedge with one MnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 44–73°. There are a spread of Mn–O bond distances ranging from 2.06–2.13 Å. In the third Mn+3.14+ site, Mn+3.14+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.81–2.54 Å. In the fourth Mn+3.14+ site, Mn+3.14+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with two equivalent PO4 tetrahedra and corners with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.81–2.01 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 31°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mn+3.14+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Mn+3.14+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to four Mn+3.14+ atoms. In the fourth O2- site, O2- is bonded to four Mn+3.14+ atoms to form a mixture of distorted corner and edge-sharing OMn4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn+3.14+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn+3.14+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+3.14+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Mn+3.14+ and one P5+ atom.