DOI: 10.17188/1302726
title: Materials Data on MnNi3(PO4)4 by Materials Project

description: MnNi3(PO4)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent NiO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mn–O bond distances ranging from 1.92–2.09 Å. There are three inequivalent Ni+3.33+ sites. In the first Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent NiO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ni–O bond distances ranging from 1.96–2.13 Å. In the second Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ni–O bond distances ranging from 1.96–2.17 Å. In the third Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent NiO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ni–O bond distances ranging from 1.98–2.15 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 a cornercorner with one MnO6 octahedra, corners with three NiO6 octahedra, and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three NiO6 octahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra, corners with two NiO6 octahedra, and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ni+3.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni+3.33+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni+3.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+, one Ni+3.33+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni+3.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni+3.33+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+3.33+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni+3.33+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Ni+3.33+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni+3.33+ and one P5+ atom.