Materials Data on Mn6P7O24 by Materials Project

Abstract

Mn6P7O24 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Mn+2.17+ sites. In the first Mn+2.17+ site, Mn+2.17+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.08–2.21 Å. In the second Mn+2.17+ site, Mn+2.17+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and edges with two MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.06–2.30 Å. In the third Mn+2.17+ site, Mn+2.17+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.13–2.29 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–54°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent MnO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–53°. There is two shorter (1.52 Å) and two longer (1.59 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 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+2.17+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+2.17+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.17+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+2.17+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.17+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.17+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn+2.17+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.17+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.17+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+2.17+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.17+ and one P5+ atom.