DOI: 10.17188/1293310
title: Materials Data on Ni3OF5 by Materials Project

description: Ni3OF5 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ni+2.33+ sites. In the first Ni+2.33+ site, Ni+2.33+ is bonded to one O2- and five F1- atoms to form NiOF5 octahedra that share corners with eight NiOF5 octahedra and edges with two NiF6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. The Ni–O bond length is 1.98 Å. There are a spread of Ni–F bond distances ranging from 2.02–2.06 Å. In the second Ni+2.33+ site, Ni+2.33+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing NiF6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Ni–F bond distances ranging from 2.00–2.04 Å. In the third Ni+2.33+ site, Ni+2.33+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing NiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There is one shorter (1.95 Å) and one longer (1.96 Å) Ni–O bond length. There are a spread of Ni–F bond distances ranging from 2.02–2.06 Å. In the fourth Ni+2.33+ site, Ni+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing NiOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. The Ni–O bond length is 1.97 Å. There are a spread of Ni–F bond distances ranging from 2.02–2.05 Å. In the fifth Ni+2.33+ site, Ni+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing NiOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. The Ni–O bond length is 1.97 Å. There are a spread of Ni–F bond distances ranging from 2.01–2.06 Å. In the sixth Ni+2.33+ site, Ni+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing NiOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. The Ni–O bond length is 1.96 Å. There are a spread of Ni–F bond distances ranging from 2.03–2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ni+2.33+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ni+2.33+ atoms. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ni+2.33+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ni+2.33+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ni+2.33+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ni+2.33+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ni+2.33+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ni+2.33+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ni+2.33+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ni+2.33+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ni+2.33+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ni+2.33+ atoms.