Materials Data on Ni3OF5 by Materials Project

Abstract

Ni3OF5 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Ni+2.33+ sites. In the first Ni+2.33+ site, Ni+2.33+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with eight NiF6 octahedra and edges with two equivalent NiOF5 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. All Ni–F bond lengths are 2.02 Å. In the second Ni+2.33+ site, Ni+2.33+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with eight NiF6 octahedra and edges with two equivalent NiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are four shorter (2.02 Å) and two longer (2.05 Å) Ni–F bond lengths. In the third Ni+2.33+ site, Ni+2.33+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of corner and edge-sharing NiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There is one shorter (1.97 Å) and one longer (1.98 Å) Ni–O bond length. There are three shorter (2.04 Å) and one longer (2.05 Å) Ni–F bond lengths. In the fourth Ni+2.33+ site, Ni+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing NiOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. The Ni–O bond length is 1.93 Å. There are three shorter (2.03 Å) and two longer (2.04 Å) Ni–F bond lengths. O2- is bonded in a distorted trigonal planar geometry to three Ni+2.33+ atoms. There are four 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 trigonal planar geometry to three Ni+2.33+ atoms.