DOI: 10.17188/1285831
title: Materials Data on TlNi4(PO4)3 by Materials Project

description: Ni4Tl(PO4)3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to five O2- atoms to form NiO5 square pyramids that share corners with five PO4 tetrahedra, a cornercorner with one NiO5 trigonal bipyramid, an edgeedge with one NiO6 octahedra, and edges with two equivalent NiO5 square pyramids. There are a spread of Ni–O bond distances ranging from 2.03–2.13 Å. In the second Ni2+ site, Ni2+ is bonded to five O2- atoms to form distorted NiO5 trigonal bipyramids that share a cornercorner with one NiO6 octahedra, corners with two equivalent NiO5 square pyramids, and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Ni–O bond distances ranging from 1.95–2.15 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one NiO5 trigonal bipyramid, edges with two equivalent NiO5 square pyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.06–2.61 Å. Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.79–2.92 Å. There are three 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 equivalent NiO5 square pyramids, corners with two equivalent NiO5 trigonal bipyramids, and an edgeedge with one NiO6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with four equivalent NiO5 square pyramids, and corners with two equivalent NiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent NiO5 square pyramids, and a cornercorner with one NiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 43°. There are a spread of P–O bond distances ranging from 1.54–1.61 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ni2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ni2+, one Tl1+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni2+, one Tl1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ni2+, one Tl1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a tetrahedral geometry to three Ni2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni2+ and one P5+ atom.