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DOE OSTI2020

Materials Data on CoOF by Materials Project

CoOF is zeta iron carbide-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are four inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four equivalent O2- and two equivalent F1- atoms to form CoO4F2 octahedra that share corners with eight equivalent CoO3F3 octahedra and edges with two equivalent CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. All Co–O bond lengths are 1.89 Å. Both Co–F bond lengths are 2.19 Å. In the second Co3+ site, Co3+ is bonded to two O2- and four F1- atoms to form CoO2F4 octahedra that share corners with eight CoO3F3 octahedra and edges with two equivalent CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There is one shorter (1.84 Å) and one longer (1.85 Å) Co–O bond length. There are two shorter (2.01 Å) and two longer (2.03 Å) Co–F bond lengths. In the third Co3+ site, Co3+ is bonded to three O2- and three F1- atoms to form CoO3F3 octahedra that share corners with eight CoO4F2 octahedra and edges with two equivalent CoO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There is one shorter (1.81 Å) and two longer (1.87 Å) Co–O bond length. There is two shorter (1.97 Å) and one longer (2.01 Å) Co–F bond length. In the fourth Co3+ site, Co3+ is bonded to four equivalent O2- and two equivalent F1- atoms to form CoO4F2 octahedra that share corners with eight equivalent CoO2F4 octahedra and edges with two equivalent CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. All Co–O bond lengths are 1.89 Å. Both Co–F bond lengths are 2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Co3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co3+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Co3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Co3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Co3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CoOF by Materials Project

CoOF is zeta iron carbide-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four O2- and two F1- atoms to form CoO4F2 octahedra that share corners with eight CoO2F4 octahedra and edges with two equivalent CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There is two shorter (1.87 Å) and two longer (1.89 Å) Co–O bond length. There are one shorter (2.16 Å) and one longer (2.25 Å) Co–F bond lengths. In the second Co3+ site, Co3+ is bonded to three O2- and three F1- atoms to form CoO3F3 octahedra that share corners with eight CoO2F4 octahedra and edges with two equivalent CoO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There is one shorter (1.83 Å) and two longer (1.86 Å) Co–O bond length. There is two shorter (1.96 Å) and one longer (2.02 Å) Co–F bond length. In the third Co3+ site, Co3+ is bonded to two O2- and four F1- atoms to form CoO2F4 octahedra that share corners with eight CoO4F2 octahedra and edges with two equivalent CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There is one shorter (1.91 Å) and one longer (1.92 Å) Co–O bond length. There is two shorter (1.99 Å) and two longer (2.00 Å) Co–F bond length. In the fourth Co3+ site, Co3+ is bonded to two O2- and four F1- atoms to form CoO2F4 octahedra that share corners with eight CoO4F2 octahedra and edges with two equivalent CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. Both Co–O bond lengths are 1.92 Å. There are two shorter (1.99 Å) and two longer (2.05 Å) Co–F bond lengths. In the fifth Co3+ site, Co3+ is bonded to two O2- and four F1- atoms to form CoO2F4 octahedra that share corners with eight CoO4F2 octahedra and edges with two equivalent CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There is one shorter (1.87 Å) and one longer (1.90 Å) Co–O bond length. There are two shorter (2.02 Å) and two longer (2.05 Å) Co–F bond lengths. In the sixth Co3+ site, Co3+ is bonded to four O2- and two F1- atoms to form CoO4F2 octahedra that share corners with eight CoO3F3 octahedra and edges with two equivalent CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There is two shorter (1.88 Å) and two longer (1.89 Å) Co–O bond length. There are one shorter (2.17 Å) and one longer (2.24 Å) Co–F bond lengths. In the seventh Co3+ site, Co3+ is bonded to four O2- and two F1- atoms to form CoO4F2 octahedra that share corners with eight CoO2F4 octahedra and edges with two equivalent CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There is two shorter (1.87 Å) and two longer (1.88 Å) Co–O bond length. There are one shorter (2.17 Å) and one longer (2.19 Å) Co–F bond lengths. In the eighth Co3+ site, Co3+ is bonded to three O2- and three F1- atoms to form CoO3F3 octahedra that share corners with eight CoO4F2 octahedra and edges with two equivalent CoO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There is one shorter (1.84 Å) and two longer (1.85 Å) Co–O bond length. There is two shorter (1.95 Å) and one longer (2.01 Å) Co–F bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Co3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co3+ atoms. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Co3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Co3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Co3+ atoms. In the fourth F1- site, F1- is bonded in a distorted T-shaped geometry to three Co3+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Co3+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Co3+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three Co3+ atoms. In the eighth F1- site, F1- is bonded in a distorted T-shaped geometry to three Co3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CoOF by Materials Project

CoOF is beta Vanadium nitride-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four O2- and two F1- atoms to form CoO4F2 octahedra that share corners with eight CoO3F3 octahedra and edges with two equivalent CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There is two shorter (1.88 Å) and two longer (1.89 Å) Co–O bond length. There are one shorter (2.12 Å) and one longer (2.21 Å) Co–F bond lengths. In the second Co3+ site, Co3+ is bonded to three O2- and three F1- atoms to form CoO3F3 octahedra that share corners with eight CoO4F2 octahedra and edges with two equivalent CoO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There is one shorter (1.82 Å) and two longer (1.86 Å) Co–O bond length. There is two shorter (1.96 Å) and one longer (1.98 Å) Co–F bond length. In the third Co3+ site, Co3+ is bonded to two O2- and four F1- atoms to form CoO2F4 octahedra that share corners with eight CoO4F2 octahedra and edges with two equivalent CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There is one shorter (1.86 Å) and one longer (1.88 Å) Co–O bond length. There are two shorter (2.01 Å) and two longer (2.04 Å) Co–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Co3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co3+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Co3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Co3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Co3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CoOF by Materials Project

CoOF is zeta iron carbide-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are five inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four O2- and two F1- atoms to form CoO4F2 octahedra that share corners with eight CoO2F4 octahedra and edges with two equivalent CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There is two shorter (1.87 Å) and two longer (1.88 Å) Co–O bond length. There are one shorter (2.19 Å) and one longer (2.29 Å) Co–F bond lengths. In the second Co3+ site, Co3+ is bonded to two O2- and four F1- atoms to form CoO2F4 octahedra that share corners with eight CoO3F3 octahedra and edges with two equivalent CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. Both Co–O bond lengths are 1.97 Å. There are two shorter (2.00 Å) and two longer (2.06 Å) Co–F bond lengths. In the third Co3+ site, Co3+ is bonded to two equivalent O2- and four equivalent F1- atoms to form CoO2F4 octahedra that share corners with eight equivalent CoO4F2 octahedra and edges with two equivalent CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. Both Co–O bond lengths are 1.90 Å. All Co–F bond lengths are 2.01 Å. In the fourth Co3+ site, Co3+ is bonded to three O2- and three F1- atoms to form CoO3F3 octahedra that share corners with eight CoO4F2 octahedra and edges with two equivalent CoO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There is one shorter (1.83 Å) and two longer (1.85 Å) Co–O bond length. There is two shorter (1.95 Å) and one longer (1.98 Å) Co–F bond length. In the fifth Co3+ site, Co3+ is bonded to four equivalent O2- and two equivalent F1- atoms to form CoO4F2 octahedra that share corners with eight equivalent CoO2F4 octahedra and edges with two equivalent CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. All Co–O bond lengths are 1.87 Å. Both Co–F bond lengths are 2.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co3+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to three Co3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Co3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Co3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Co3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CoOF by Materials Project

CoOF is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing CoO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Co–O bond distances ranging from 1.85–1.94 Å. There are a spread of Co–F bond distances ranging from 2.03–2.08 Å. In the second Co3+ site, Co3+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing CoO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There is one shorter (1.84 Å) and two longer (1.86 Å) Co–O bond length. There is one shorter (1.92 Å) and two longer (1.98 Å) Co–F bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co3+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Co3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Co3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CoOF by Materials Project

CoOF is zeta iron carbide-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are four inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to three O2- and three F1- atoms to form CoO3F3 octahedra that share corners with eight CoO2F4 octahedra and edges with two equivalent CoO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There is one shorter (1.83 Å) and two longer (1.86 Å) Co–O bond length. There is two shorter (1.95 Å) and one longer (1.98 Å) Co–F bond length. In the second Co3+ site, Co3+ is bonded to two equivalent O2- and four equivalent F1- atoms to form CoO2F4 octahedra that share corners with eight equivalent CoO4F2 octahedra and edges with two equivalent CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. Both Co–O bond lengths are 1.93 Å. All Co–F bond lengths are 2.02 Å. In the third Co3+ site, Co3+ is bonded to two equivalent O2- and four equivalent F1- atoms to form CoO2F4 octahedra that share corners with eight equivalent CoO3F3 octahedra and edges with two equivalent CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. Both Co–O bond lengths are 1.97 Å. All Co–F bond lengths are 2.06 Å. In the fourth Co3+ site, Co3+ is bonded to four O2- and two F1- atoms to form CoO4F2 octahedra that share corners with eight CoO3F3 octahedra and edges with two equivalent CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There is two shorter (1.86 Å) and two longer (1.87 Å) Co–O bond length. There are one shorter (2.19 Å) and one longer (2.28 Å) Co–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co3+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Co3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Co3+ atoms. In the third F1- site, F1- is bonded in a distorted T-shaped geometry to three Co3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CoOF by Materials Project

CoOF is zeta iron carbide-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are five inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to three O2- and three F1- atoms to form CoO3F3 octahedra that share corners with eight CoO2F4 octahedra and edges with two equivalent CoO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There is one shorter (1.84 Å) and two longer (1.85 Å) Co–O bond length. There is two shorter (1.96 Å) and one longer (1.99 Å) Co–F bond length. In the second Co3+ site, Co3+ is bonded to two O2- and four F1- atoms to form CoO2F4 octahedra that share corners with eight CoO4F2 octahedra and edges with two equivalent CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. Both Co–O bond lengths are 1.93 Å. All Co–F bond lengths are 1.99 Å. In the third Co3+ site, Co3+ is bonded to two equivalent O2- and four equivalent F1- atoms to form CoO2F4 octahedra that share corners with eight equivalent CoO3F3 octahedra and edges with two equivalent CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. Both Co–O bond lengths are 1.99 Å. All Co–F bond lengths are 2.05 Å. In the fourth Co3+ site, Co3+ is bonded to four O2- and two F1- atoms to form CoO4F2 octahedra that share corners with eight CoO3F3 octahedra and edges with two equivalent CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There is two shorter (1.86 Å) and two longer (1.88 Å) Co–O bond length. There are one shorter (2.25 Å) and one longer (2.28 Å) Co–F bond lengths. In the fifth Co3+ site, Co3+ is bonded to four equivalent O2- and two equivalent F1- atoms to form CoO4F2 octahedra that share corners with eight equivalent CoO2F4 octahedra and edges with two equivalent CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. All Co–O bond lengths are 1.87 Å. Both Co–F bond lengths are 2.21 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co3+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Co3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Co3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Co3+ atoms. In the fourth F1- site, F1- is bonded in a distorted T-shaped geometry to three Co3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CoOF 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