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DOE OSTI2020

Materials Data on Ni3OF5 by Materials Project

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.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ni3OF5 by Materials Project

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.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ni3OF5 by Materials Project

Ni3OF5 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three 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 47–51°. The Ni–O bond length is 1.96 Å. There are a spread of Ni–F bond distances ranging from 2.01–2.05 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 48–52°. The Ni–O bond length is 1.95 Å. There are a spread of Ni–F bond distances ranging from 2.03–2.05 Å. In the third 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 47–52°. The Ni–O bond length is 1.96 Å. There are a spread of Ni–F bond distances ranging from 2.02–2.07 Å. O2- is bonded in a distorted trigonal planar geometry to three Ni+2.33+ atoms. There are five 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.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ni3OF5 by Materials Project

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.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ni3OF5 by Materials Project

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.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ni3OF5 by Materials Project

Ni3OF5 is Hydrophilite-derived structured and crystallizes in the triclinic P-1 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 two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing NiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. Both Ni–O bond lengths are 2.00 Å. All Ni–F bond lengths are 2.04 Å. In the second 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 48–52°. The Ni–O bond length is 1.97 Å. There are a spread of Ni–F bond distances ranging from 2.03–2.06 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 NiO2F4 octahedra and edges with two NiOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. The Ni–O bond length is 1.94 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 six F1- atoms to form NiF6 octahedra that share corners with eight NiO2F4 octahedra and edges with two equivalent NiOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Ni–F bond distances ranging from 1.99–2.04 Å. O2- is bonded in a distorted trigonal planar geometry to three Ni+2.33+ atoms. There are five 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.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ni6OF11 by Materials Project

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.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ni6OF11 by Materials Project

Ni6OF11 is Hydrophilite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Ni+2.17+ sites. In the first 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 47–51°. The Ni–O bond length is 1.94 Å. There are a spread of Ni–F bond distances ranging from 2.02–2.05 Å. In the second 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 a spread of Ni–F bond distances ranging from 2.01–2.03 Å. In the third 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 equivalent NiOF5 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Ni–F bond distances ranging from 2.02–2.04 Å. In the fourth 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 equivalent NiF6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. The Ni–O bond length is 1.99 Å. There are one shorter (2.01 Å) and four longer (2.03 Å) Ni–F bond lengths. O2- is bonded in a distorted trigonal planar geometry to three Ni+2.17+ atoms. There are six 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 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.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ni3OF5 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ni3OF5 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ni3OF5 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ni6OF11 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ni3OF5 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NiOF by Materials Project

NiOF crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ni3+ is bonded to four equivalent O2- and two equivalent F1- atoms to form a mixture of corner and edge-sharing NiO4F2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–O bond lengths are 2.04 Å. Both Ni–F bond lengths are 1.93 Å. O2- is bonded in a square co-planar geometry to four equivalent Ni3+ atoms. F1- is bonded in a linear geometry to two equivalent Ni3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020