DOI: 10.17188/1295323
title: Materials Data on Ni3(PO4)2 by Materials Project

description: Ni3(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are nine inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 1.97–2.49 Å. In the second Ni2+ site, Ni2+ is bonded to five O2- atoms to form distorted NiO5 trigonal bipyramids that share corners with five PO4 tetrahedra, corners with three NiO5 trigonal bipyramids, and an edgeedge with one NiO5 trigonal bipyramid. There are a spread of Ni–O bond distances ranging from 2.01–2.13 Å. In the third Ni2+ site, Ni2+ is bonded to five O2- atoms to form NiO5 trigonal bipyramids that share a cornercorner with one NiO6 octahedra, corners with five PO4 tetrahedra, a cornercorner with one NiO5 trigonal bipyramid, and an edgeedge with one NiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of Ni–O bond distances ranging from 1.95–2.06 Å. In the fourth Ni2+ site, Ni2+ is bonded to five O2- atoms to form NiO5 trigonal bipyramids that share corners with five PO4 tetrahedra, corners with two NiO5 trigonal bipyramids, and an edgeedge with one NiO5 trigonal bipyramid. There are a spread of Ni–O bond distances ranging from 1.99–2.11 Å. In the fifth Ni2+ site, Ni2+ is bonded to five O2- atoms to form NiO5 trigonal bipyramids that share a cornercorner with one NiO6 octahedra, corners with five PO4 tetrahedra, and an edgeedge with one NiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 43°. There are a spread of Ni–O bond distances ranging from 2.01–2.16 Å. In the sixth Ni2+ site, Ni2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 2.01–2.45 Å. In the seventh Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with four PO4 tetrahedra, corners with three NiO5 trigonal bipyramids, an edgeedge with one PO4 tetrahedra, and an edgeedge with one NiO5 trigonal bipyramid. There are a spread of Ni–O bond distances ranging from 2.03–2.21 Å. In the eighth 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 five PO4 tetrahedra, and corners with two NiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ni–O bond distances ranging from 2.03–2.16 Å. In the ninth Ni2+ site, Ni2+ is bonded to five O2- atoms to form distorted NiO5 trigonal bipyramids that share corners with five PO4 tetrahedra, corners with two NiO5 trigonal bipyramids, and an edgeedge with one NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.97–2.22 Å. There are six 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 and corners with four NiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. All P–O bond lengths are 1.55 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six NiO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with seven NiO5 trigonal bipyramids. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO5 trigonal bipyramids and an edgeedge with one NiO6 octahedra. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra and corners with five NiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NiO6 octahedra and corners with four NiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 58–61°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ni2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ni2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ni2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to two Ni2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ni2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni2+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to two Ni2+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni2+ and one P5+ atom.