Materials Data on MnSn(PO4)2 by Materials Project

Abstract

MnSn(PO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four equivalent SnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Mn–O bond distances ranging from 2.08–2.34 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra 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 49–51°. There are a spread of Sn–O bond distances ranging from 2.04–2.16 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 a cornercorner with one SnO6 octahedra, corners with three equivalent MnO6 octahedra, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 36–57°. There are a spread of P–O bond distances ranging from 1.50–1.59 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 equivalent SnO6 octahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+, one Sn4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Sn4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn4+ and one P5+ atom.