Materials Data on Ni3OF5 by Materials Project

Abstract

Ni3OF5 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two 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 a mixture of edge and corner-sharing NiOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. The Ni–O bond length is 1.95 Å. There are a spread of Ni–F bond distances ranging from 2.02–2.05 Å. In the second 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 47–53°. The Ni–O bond length is 1.95 Å. There are four shorter (2.03 Å) and one 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 three 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 T-shaped 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.