Materials Data on Ni4P2O9 by Materials Project

Abstract

Ni4P2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to five O2- atoms to form NiO5 trigonal bipyramids that share corners with four PO4 tetrahedra, a cornercorner with one NiO5 trigonal bipyramid, 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 1.96–2.16 Å. In the second Ni2+ site, Ni2+ is bonded to five O2- atoms to form NiO5 trigonal bipyramids that share corners with four PO4 tetrahedra, a cornercorner with one NiO5 trigonal bipyramid, 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 1.95–2.09 Å. In the third Ni2+ site, Ni2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ni–O bond distances ranging from 1.90–1.99 Å. In the fourth Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with five PO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with two NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.95–2.50 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NiO6 octahedra and corners with four NiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second 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 50–53°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are nine 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 trigonal non-coplanar geometry to two Ni2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-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 equivalent Ni2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ni2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted tetrahedral geometry to four Ni2+ atoms.