Materials Data on Mn7(PO4)6 by Materials Project

Abstract

Mn7(PO4)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mn+2.57+ sites. In the first Mn+2.57+ site, Mn+2.57+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.90–2.39 Å. In the second Mn+2.57+ site, Mn+2.57+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one MnO6 octahedra, corners with five PO4 tetrahedra, and edges with two MnO6 octahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Mn–O bond distances ranging from 2.03–2.21 Å. In the third Mn+2.57+ site, Mn+2.57+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with six PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 66°. There are a spread of Mn–O bond distances ranging from 1.95–2.26 Å. In the fourth Mn+2.57+ site, Mn+2.57+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with six PO4 tetrahedra, and corners with two equivalent MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 66°. There are a spread of Mn–O bond distances ranging from 2.13–2.37 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 six MnO6 octahedra and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 22–57°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five MnO6 octahedra and corners with two equivalent MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 32–59°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and corners with two equivalent MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 26–59°. There are a spread of P–O bond distances ranging from 1.52–1.59 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+2.57+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+2.57+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.57+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.57+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Mn+2.57+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn+2.57+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.57+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.57+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.57+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.57+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.57+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.57+ and one P5+ atom.