DOI: 10.17188/1733763
title: Materials Data on Mn4P3NO12 by Materials Project

description: Mn4P3NO12 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent MnO6 octahedra, corners with five PO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of Mn–O bond distances ranging from 2.03–2.13 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with two equivalent MnO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Mn–O bond distances ranging from 2.00–2.39 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one MnO6 pentagonal pyramid, corners with four PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, 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 2.12–2.42 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 four equivalent MnO6 octahedra, a cornercorner with one MnO6 pentagonal pyramid, and corners with two equivalent MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent MnO6 pentagonal pyramids, a cornercorner with one MnO5 trigonal bipyramid, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra, a cornercorner with one MnO6 pentagonal pyramid, corners with two equivalent MnO5 trigonal bipyramids, and an edgeedge with one MnO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 56°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. N3- is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of N–O bond distances ranging from 2.79–3.09 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+, one P5+, and one N3- atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Mn3+, one P5+, and one N3- atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Mn3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Mn3+, one P5+, and one N3- atom.