Materials Data on Ni6OF11 by Materials Project

Abstract

Ni6OF11 is Hydrophilite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Ni+2.17+ sites. In the first Ni+2.17+ site, Ni+2.17+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with eight NiOF5 octahedra and edges with two NiF6 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 second Ni+2.17+ site, Ni+2.17+ is bonded to one O2- and five F1- atoms to form NiOF5 octahedra that share corners with eight NiF6 octahedra and edges with two NiOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. The Ni–O bond length is 1.97 Å. There are four shorter (2.03 Å) and one longer (2.06 Å) Ni–F bond lengths. In the third Ni+2.17+ site, Ni+2.17+ is bonded to one O2- and five F1- atoms to form NiOF5 octahedra that share corners with eight NiF6 octahedra and edges with two NiOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. The Ni–O bond length is 1.97 Å. There are a spread of Ni–F bond distances ranging from 2.03–2.05 Å. In the fourth Ni+2.17+ site, Ni+2.17+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with eight NiOF5 octahedra and edges with two NiF6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are two shorter (2.02 Å) and four longer (2.03 Å) Ni–F bond lengths. In the fifth Ni+2.17+ site, Ni+2.17+ 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 48–51°. The Ni–O bond length is 1.96 Å. All Ni–F bond lengths are 2.04 Å. In the sixth Ni+2.17+ site, Ni+2.17+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with eight NiF6 octahedra and edges with two NiOF5 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Ni–F bond distances ranging from 2.02–2.04 Å. O2- is bonded in a distorted trigonal planar geometry to three Ni+2.17+ atoms. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ni+2.17+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ni+2.17+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ni+2.17+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ni+2.17+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ni+2.17+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ni+2.17+ atoms. In the seventh F1- site, F1- is bonded in a trigonal planar geometry to three Ni+2.17+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ni+2.17+ atoms.