Materials Data on Mn4P2O9 by Materials Project

Abstract

Mn4P2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.04–2.48 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent MnO6 pentagonal pyramids, corners with three PO4 tetrahedra, edges with two equivalent MnO6 octahedra, an edgeedge with one MnO6 pentagonal pyramid, and an edgeedge with one PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.08–2.39 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five PO4 tetrahedra, edges with three MnO6 octahedra, and an edgeedge with one MnO6 pentagonal pyramid. There are a spread of Mn–O bond distances ranging from 2.13–2.37 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with two equivalent MnO6 octahedra, corners with three PO4 tetrahedra, edges with two MnO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Mn–O bond distances ranging from 2.06–2.44 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 four MnO6 octahedra, a cornercorner with one MnO6 pentagonal pyramid, an edgeedge with one MnO6 octahedra, and an edgeedge with one MnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 30–64°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second 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 MnO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two 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 4-coordinate geometry to three Mn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a tetrahedral geometry to four Mn2+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Mn2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn2+ and one P5+ atom.