DOI: 10.17188/1302494
title: Materials Data on Ni3OF5 by Materials Project

description: Ni3OF5 is Hydrophilite-derived structured and crystallizes in the monoclinic Cm 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 NiO2F4 octahedra and edges with two NiOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. The Ni–O bond length is 1.94 Å. There are one shorter (2.02 Å) and four longer (2.04 Å) Ni–F bond lengths. In the second Ni+2.33+ site, Ni+2.33+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing NiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There is one shorter (1.96 Å) and one longer (1.97 Å) Ni–O bond length. There are a spread of Ni–F bond distances ranging from 2.04–2.08 Å. In the third 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 NiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. The Ni–O bond length is 1.97 Å. There are a spread of Ni–F bond distances ranging from 2.03–2.06 Å. In the fourth 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 NiO2F4 octahedra and edges with two NiOF5 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. The Ni–O bond length is 1.95 Å. There are four shorter (2.04 Å) and one longer (2.05 Å) Ni–F bond lengths. In the fifth Ni+2.33+ site, Ni+2.33+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with eight NiO2F4 octahedra and edges with two NiOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Ni–F bond distances ranging from 2.00–2.04 Å. In the sixth 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 NiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. 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. 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 seven 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 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.