DOI: 10.17188/1308651
title: Materials Data on Ni5Te(PO4)6 by Materials Project

description: Ni5Te(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are five inequivalent Ni+2.80+ sites. In the first Ni+2.80+ site, Ni+2.80+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one NiO6 octahedra, and a faceface with one TeO6 octahedra. There are three shorter (2.08 Å) and three longer (2.25 Å) Ni–O bond lengths. In the second Ni+2.80+ site, Ni+2.80+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one NiO6 octahedra. There are three shorter (2.01 Å) and three longer (2.09 Å) Ni–O bond lengths. In the third Ni+2.80+ site, Ni+2.80+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six PO4 tetrahedra and faces with two NiO6 octahedra. There are three shorter (2.12 Å) and three longer (2.14 Å) Ni–O bond lengths. In the fourth Ni+2.80+ site, Ni+2.80+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one NiO6 octahedra. There are three shorter (1.97 Å) and three longer (2.08 Å) Ni–O bond lengths. In the fifth Ni+2.80+ site, Ni+2.80+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one NiO6 octahedra. There are three shorter (1.97 Å) and three longer (2.05 Å) Ni–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 TeO6 octahedra and corners with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–54°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TeO6 octahedra and corners with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–50°. There are a spread of P–O bond distances ranging from 1.50–1.67 Å. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one NiO6 octahedra. There is three shorter (1.93 Å) and three longer (2.00 Å) Te–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni+2.80+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ni+2.80+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one P5+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni+2.80+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni+2.80+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ni+2.80+, one P5+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ni+2.80+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni+2.80+ and one P5+ atom.