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DOE OSTI2020

Materials Data on Co2O3F by Materials Project

Co2O3F is Hydrophilite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to four O2- and two F1- atoms to form CoO4F2 octahedra that share corners with eight CoO5F octahedra and edges with two CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There is two shorter (1.86 Å) and two longer (1.91 Å) Co–O bond length. There are one shorter (2.02 Å) and one longer (2.03 Å) Co–F bond lengths. In the second Co+3.50+ site, Co+3.50+ is bonded to four O2- and two F1- atoms to form CoO4F2 octahedra that share corners with eight CoO5F octahedra and edges with two CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There is two shorter (1.85 Å) and two longer (1.91 Å) Co–O bond length. Both Co–F bond lengths are 2.03 Å. In the third Co+3.50+ site, Co+3.50+ is bonded to four O2- and two equivalent F1- atoms to form CoO4F2 octahedra that share corners with eight equivalent CoO5F octahedra and edges with two equivalent CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–52°. There is two shorter (1.85 Å) and two longer (1.89 Å) Co–O bond length. Both Co–F bond lengths are 2.01 Å. In the fourth Co+3.50+ site, Co+3.50+ is bonded to five O2- and one F1- atom to form CoO5F octahedra that share corners with eight CoO4F2 octahedra and edges with two CoO5F octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There is one shorter (1.79 Å) and four longer (1.89 Å) Co–O bond length. The Co–F bond length is 1.94 Å. In the fifth Co+3.50+ site, Co+3.50+ is bonded to five O2- and one F1- atom to form CoO5F octahedra that share corners with eight equivalent CoO4F2 octahedra and edges with two equivalent CoO5F octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There is one shorter (1.79 Å) and four longer (1.89 Å) Co–O bond length. The Co–F bond length is 1.93 Å. In the sixth Co+3.50+ site, Co+3.50+ is bonded to five O2- and one F1- atom to form CoO5F octahedra that share corners with eight CoO4F2 octahedra and edges with two CoO5F octahedra. The corner-sharing octahedra tilt angles range from 44–52°. There is one shorter (1.78 Å) and four longer (1.89 Å) Co–O bond length. The Co–F bond length is 1.97 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Co+3.50+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Co+3.50+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Co+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co3OF5 by Materials Project

Co3OF5 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Co+2.33+ sites. In the first Co+2.33+ site, Co+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. The Co–O bond length is 1.77 Å. There are four shorter (2.07 Å) and one longer (2.10 Å) Co–F bond lengths. In the second Co+2.33+ site, Co+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. The Co–O bond length is 2.01 Å. There are a spread of Co–F bond distances ranging from 2.06–2.15 Å. In the third Co+2.33+ site, Co+2.33+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing CoF6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are two shorter (1.99 Å) and four longer (2.08 Å) Co–F bond lengths. In the fourth Co+2.33+ site, Co+2.33+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of corner and edge-sharing CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. Both Co–O bond lengths are 2.04 Å. There are two shorter (2.05 Å) and two longer (2.11 Å) Co–F bond lengths. O2- is bonded in a distorted trigonal planar geometry to three Co+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 Co+2.33+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.33+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.33+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co3(OF2)2 by Materials Project

Co3(OF2)2 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of corner and edge-sharing CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There is one shorter (1.85 Å) and one longer (1.89 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 1.99–2.14 Å. In the second Co+2.67+ site, Co+2.67+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of corner and edge-sharing CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. Both Co–O bond lengths are 1.97 Å. There are a spread of Co–F bond distances ranging from 1.97–2.12 Å. O2- is bonded in a trigonal planar geometry to three Co+2.67+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three Co+2.67+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.67+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Co+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co4OF11 by Materials Project

Co4OF11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Co+3.25+ sites. In the first Co+3.25+ site, Co+3.25+ is bonded to one O2- and five F1- atoms to form corner-sharing CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 28–36°. The Co–O bond length is 1.76 Å. There are a spread of Co–F bond distances ranging from 1.87–2.01 Å. In the second Co+3.25+ site, Co+3.25+ is bonded to six F1- atoms to form corner-sharing CoF6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are a spread of Co–F bond distances ranging from 1.86–1.97 Å. In the third Co+3.25+ site, Co+3.25+ is bonded to one O2- and five F1- atoms to form corner-sharing CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 28–39°. The Co–O bond length is 1.84 Å. There are a spread of Co–F bond distances ranging from 1.89–2.07 Å. In the fourth Co+3.25+ site, Co+3.25+ is bonded to six F1- atoms to form corner-sharing CoF6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are a spread of Co–F bond distances ranging from 1.87–1.98 Å. O2- is bonded in a bent 150 degrees geometry to two Co+3.25+ atoms. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Co+3.25+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Co+3.25+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Co+3.25+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Co+3.25+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Co+3.25+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Co+3.25+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Co+3.25+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Co+3.25+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Co+3.25+ atoms. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Co+3.25+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Co+3.25+ 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 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 Co2O3F by Materials Project

Co2O3F is Hydrophilite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to four O2- and two F1- atoms to form CoO4F2 octahedra that share corners with eight CoO5F octahedra and edges with two CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Co–O bond distances ranging from 1.83–1.90 Å. There are one shorter (2.04 Å) and one longer (2.05 Å) Co–F bond lengths. In the second Co+3.50+ site, Co+3.50+ is bonded to five O2- and one F1- atom to form CoO5F octahedra that share corners with eight CoO4F2 octahedra and edges with two CoO5F octahedra. The corner-sharing octahedra tilt angles range from 41–52°. There are a spread of Co–O bond distances ranging from 1.81–1.89 Å. The Co–F bond length is 1.99 Å. In the third Co+3.50+ site, Co+3.50+ is bonded to four O2- and two equivalent F1- atoms to form CoO4F2 octahedra that share corners with eight CoO5F octahedra and edges with two equivalent CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. There is two shorter (1.84 Å) and two longer (1.86 Å) Co–O bond length. Both Co–F bond lengths are 1.96 Å. In the fourth Co+3.50+ site, Co+3.50+ is bonded to five O2- and one F1- atom to form CoO5F octahedra that share corners with eight CoO4F2 octahedra and edges with two equivalent CoO5F octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Co–O bond distances ranging from 1.84–1.90 Å. The Co–F bond length is 1.91 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Co+3.50+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Co+3.50+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Co+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co2O3F by Materials Project

Co2O3F is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to five O2- and one F1- atom to form CoO5F octahedra that share corners with eight equivalent CoO4F2 octahedra and edges with two equivalent CoO5F octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Co–O bond distances ranging from 1.81–1.89 Å. The Co–F bond length is 1.93 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There is four shorter (1.88 Å) and two longer (1.97 Å) Co–O bond length. In the third Co+3.50+ site, Co+3.50+ is bonded to four equivalent O2- and two equivalent F1- atoms to form CoO4F2 octahedra that share corners with eight equivalent CoO4F2 octahedra and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. All Co–O bond lengths are 1.89 Å. Both Co–F bond lengths are 1.83 Å. In the fourth Co+3.50+ site, Co+3.50+ is bonded to four O2- and two F1- atoms to form CoO4F2 octahedra that share corners with eight CoO5F octahedra and edges with two equivalent CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Co–O bond distances ranging from 1.85–1.91 Å. There are one shorter (2.01 Å) and one longer (2.02 Å) Co–F bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Co+3.50+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Co+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co2OF3 by Materials Project

Co2OF3 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. Both Co–O bond lengths are 1.95 Å. There are a spread of Co–F bond distances ranging from 2.03–2.11 Å. In the second Co+2.50+ site, Co+2.50+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. The Co–O bond length is 1.89 Å. There are a spread of Co–F bond distances ranging from 2.04–2.10 Å. In the third Co+2.50+ site, Co+2.50+ is bonded to two equivalent O2- and four F1- atoms to form CoO2F4 octahedra that share corners with eight CoO2F4 octahedra and edges with two equivalent CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 42–50°. Both Co–O bond lengths are 1.87 Å. There are two shorter (2.07 Å) and two longer (2.09 Å) Co–F bond lengths. In the fourth Co+2.50+ site, Co+2.50+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. The Co–O bond length is 1.82 Å. There are a spread of Co–F bond distances ranging from 2.04–2.07 Å. In the fifth Co+2.50+ site, Co+2.50+ is bonded to two equivalent O2- and four F1- atoms to form CoO2F4 octahedra that share corners with eight CoO2F4 octahedra and edges with two equivalent CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. Both Co–O bond lengths are 2.05 Å. There are two shorter (2.02 Å) and two longer (2.10 Å) Co–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Co+2.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+2.50+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.50+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three Co+2.50+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.50+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Co+2.50+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co2O3F 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 Co2O3F 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 Co6OF11 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 Co3O5F 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 Co2O3F 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↗