Materials Data on Ni7(PO4)6 by Materials Project

Abstract

Ni7(PO4)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ni+2.57+ sites. In the first Ni+2.57+ site, Ni+2.57+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one NiO6 octahedra, and an edgeedge with one NiO5 trigonal bipyramid. There are a spread of Ni–O bond distances ranging from 1.97–2.15 Å. In the second Ni+2.57+ site, Ni+2.57+ 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 edges with two NiO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Ni–O bond distances ranging from 2.00–2.05 Å. In the third Ni+2.57+ site, Ni+2.57+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with six PO4 tetrahedra, an edgeedge with one NiO6 octahedra, and an edgeedge with one NiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 63°. There are a spread of Ni–O bond distances ranging from 1.97–2.14 Å. In the fourth Ni+2.57+ site, Ni+2.57+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with six PO4 tetrahedra, and corners with two equivalent NiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There are a spread of Ni–O bond distances ranging from 2.00–2.30 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 corners with six NiO6 octahedra and a cornercorner with one NiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 24–55°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five NiO6 octahedra and corners with two equivalent NiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 36–60°. There is one shorter (1.53 Å) and three longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra and corners with two equivalent NiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 28–59°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni+2.57+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni+2.57+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni+2.57+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+2.57+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Ni+2.57+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni+2.57+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+2.57+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni+2.57+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni+2.57+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni+2.57+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni+2.57+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+2.57+ and one P5+ atom.