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Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Ni5P4(O8F)2 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. there are three inequivalent Ni+2.80+ sites. In the first Ni+2.80+ site, Ni+2.80+ is bonded to five O2- and one F1- atom to form NiO5F octahedra that share corners with two NiO4F2 octahedra, corners with three equivalent PO4 tetrahedra, and edges with two equivalent NiO5F octahedra. The corner-sharing octahedra tilt angles range from 56–69°. There are a spread of Ni–O bond distances ranging from 1.96–2.18 Å. The Ni–F bond length is 2.11 Å. In the second Ni+2.80+ site, Ni+2.80+ is bonded to four O2- and two equivalent F1- atoms to form corner-sharing NiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are two shorter (2.00 Å) and two longer (2.01 Å) Ni–O bond lengths. Both Ni–F bond lengths are 2.04 Å. In the third Ni+2.80+ site, Ni+2.80+ is bonded to five O2- and one F1- atom to form distorted NiO5F octahedra that share corners with two NiO5F octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent NiO5F octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–69°. There are a spread of Ni–O bond distances ranging from 2.03–2.31 Å. The Ni–F bond length is 2.04 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.48 Å) and one longer (1.50 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five NiO5F octahedra and an edgeedge with one NiO5F octahedra. The corner-sharing octahedra tilt angles range from 53–67°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ni+2.80+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Ni+2.80+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ni+2.80+ and one P5+ 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 distorted bent 150 degrees geometry to one Ni+2.80+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+2.80+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ni+2.80+ and one P5+ atom. F1- is bonded in a distorted trigonal planar geometry to three Ni+2.80+ atoms.