DOI: 10.17188/1302805
title: Materials Data on MnV3(PO4)4 by Materials Project

description: V3Mn(PO4)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four equivalent VO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of V–O bond distances ranging from 1.95–2.13 Å. In the second V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 pentagonal pyramids that share corners with four equivalent MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of V–O bond distances ranging from 1.96–2.09 Å. In the third V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four equivalent VO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of V–O bond distances ranging from 1.98–2.12 Å. Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four equivalent VO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.02–2.35 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 VO6 octahedra, corners with two equivalent MnO6 octahedra, a cornercorner with one VO6 pentagonal pyramid, and an edgeedge with one VO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 30–63°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra, a cornercorner with one VO6 pentagonal pyramid, and an edgeedge with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one MnO6 octahedra, corners with two equivalent VO6 pentagonal pyramids, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three VO6 octahedra, and an edgeedge with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 38–58°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one V+3.33+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.33+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+3.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+3.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+3.33+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one V+3.33+, one Mn2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+3.33+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.33+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+3.33+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom.