DOI: 10.17188/1738737
title: Materials Data on Mn3NiSn2(PO4)6 by Materials Project

description: Mn3NiSn2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with six PO4 tetrahedra and a faceface with one SnO6 octahedra. There are three shorter (1.99 Å) and three longer (2.19 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with six PO4 tetrahedra and a faceface with one SnO6 octahedra. There are three shorter (2.00 Å) and three longer (2.23 Å) Mn–O bond lengths. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with six PO4 tetrahedra and a faceface with one SnO6 octahedra. There are three shorter (1.99 Å) and three longer (2.21 Å) Mn–O bond lengths. Ni4+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one SnO6 octahedra. There are three shorter (1.98 Å) and three longer (2.15 Å) Ni–O bond lengths. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one NiO6 octahedra, and a faceface with one MnO6 pentagonal pyramid. There are three shorter (2.13 Å) and three longer (2.15 Å) Sn–O bond lengths. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with six PO4 tetrahedra and faces with two MnO6 pentagonal pyramids. There are three shorter (2.12 Å) and three longer (2.14 Å) Sn–O bond lengths. 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 NiO6 octahedra, corners with two SnO6 octahedra, and corners with three MnO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 31–38°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with two SnO6 octahedra, and corners with three MnO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 38–53°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are eight 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 3-coordinate geometry to one Mn2+, one Sn4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ 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 bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ni4+, one Sn4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Sn4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom.