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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 Co3(OF2)2 by Materials Project

Co3(OF2)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to three O2- and three F1- atoms to form CoO3F3 octahedra that share corners with eight CoOF5 octahedra and edges with two CoO3F3 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Co–O bond distances ranging from 1.84–1.99 Å. There are a spread of Co–F bond distances ranging from 2.07–2.13 Å. In the second Co+2.67+ site, Co+2.67+ is bonded to one O2- and five F1- atoms to form CoOF5 octahedra that share corners with eight CoO3F3 octahedra and edges with two CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. The Co–O bond length is 1.95 Å. There are a spread of Co–F bond distances ranging from 2.01–2.14 Å. In the third Co+2.67+ site, Co+2.67+ is bonded to two equivalent O2- and four F1- atoms to form CoO2F4 octahedra that share corners with eight CoOF5 octahedra and edges with two equivalent CoO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. Both Co–O bond lengths are 1.91 Å. There are two shorter (1.98 Å) and two longer (2.11 Å) Co–F bond lengths. In the fourth Co+2.67+ site, Co+2.67+ 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 CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There is one shorter (1.85 Å) and one longer (1.94 Å) Co–O bond length. There are two shorter (2.05 Å) and two longer (2.09 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 Co+2.67+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Co+2.67+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+2.67+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate 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. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3(OF2)2 by Materials Project

Mn3(OF2)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to two equivalent O2- and four equivalent F1- atoms to form MnO2F4 octahedra that share corners with eight equivalent MnO3F3 octahedra and edges with two equivalent MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. Both Mn–O bond lengths are 1.97 Å. All Mn–F bond lengths are 2.09 Å. In the second Mn+2.67+ site, Mn+2.67+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. The Mn–O bond length is 1.92 Å. There are a spread of Mn–F bond distances ranging from 2.05–2.13 Å. In the third Mn+2.67+ site, Mn+2.67+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. All Mn–O bond lengths are 1.97 Å. There are one shorter (2.11 Å) and two longer (2.21 Å) Mn–F bond lengths. In the fourth Mn+2.67+ site, Mn+2.67+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight equivalent MnOF5 octahedra and edges with two equivalent MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. Both Mn–O bond lengths are 1.99 Å. There are two shorter (2.15 Å) and two longer (2.19 Å) Mn–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.67+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.67+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.67+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.67+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2W(OF2)2 by Materials Project

Li2W(OF2)2 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.96–2.33 Å. In the second Li1+ site, Li1+ is bonded to four equivalent O2- and two equivalent F1- atoms to form LiO4F2 octahedra that share corners with six equivalent WO2F4 octahedra and edges with two equivalent LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. All Li–O bond lengths are 2.17 Å. Both Li–F bond lengths are 2.09 Å. W6+ is bonded to two equivalent O2- and four F1- atoms to form distorted WO2F4 octahedra that share corners with six equivalent LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. Both W–O bond lengths are 1.78 Å. There are two shorter (1.96 Å) and two longer (2.08 Å) W–F bond lengths. O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one W6+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one W6+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3(OF2)2 by Materials Project

Fe3(OF2)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are one shorter (2.03 Å) and one longer (2.06 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 2.13–2.21 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 35–53°. Both Fe–O bond lengths are 1.88 Å. There are a spread of Fe–F bond distances ranging from 2.08–2.12 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. Both Fe–O bond lengths are 1.92 Å. There are two shorter (1.99 Å) and two longer (2.18 Å) Fe–F bond lengths. In the fourth Fe+2.67+ site, Fe+2.67+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 35–57°. There is one shorter (1.89 Å) and one longer (1.90 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.07–2.17 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.67+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.67+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.67+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.67+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.67+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.67+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.67+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3(OF2)2 by Materials Project

Mn3(OF2)2 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. Both Mn–O bond lengths are 1.98 Å. There are a spread of Mn–F bond distances ranging from 2.11–2.22 Å. In the second Mn+2.67+ site, Mn+2.67+ is bonded to two equivalent O2- and four equivalent F1- atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. Both Mn–O bond lengths are 1.92 Å. All Mn–F bond lengths are 2.08 Å. O2- is bonded in a trigonal planar geometry to three Mn+2.67+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.67+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three equivalent Mn+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3(OF2)2 by Materials Project

Fe3(OF2)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO3F3 octahedra and edges with two FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There is one shorter (1.99 Å) and one longer (2.00 Å) Fe–O bond length. There are two shorter (2.10 Å) and two longer (2.11 Å) Fe–F bond lengths. In the second Fe+2.67+ site, Fe+2.67+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with eight FeO2F4 octahedra and edges with two FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There are a spread of Fe–O bond distances ranging from 1.91–2.01 Å. There are two shorter (2.09 Å) and one longer (2.17 Å) Fe–F bond lengths. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are two shorter (2.00 Å) and four longer (2.11 Å) Fe–F bond lengths. In the fourth Fe+2.67+ site, Fe+2.67+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO2F4 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. Both Fe–O bond lengths are 1.96 Å. There are two shorter (2.02 Å) and two longer (2.06 Å) Fe–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.67+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.67+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.67+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3(OF2)2 by Materials Project

Fe3(OF2)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There is one shorter (1.91 Å) and one longer (1.92 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.04–2.14 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. Both Fe–O bond lengths are 2.04 Å. There are two shorter (2.15 Å) and two longer (2.21 Å) Fe–F bond lengths. O2- is bonded in a distorted trigonal planar geometry to three Fe+2.67+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.67+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3(OF2)2 by Materials Project

Fe3(OF2)2 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO2F4 octahedra and edges with two FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There is one shorter (1.93 Å) and one longer (1.94 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.03–2.16 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. There are a spread of Fe–O bond distances ranging from 1.91–1.96 Å. There are a spread of Fe–F bond distances ranging from 2.13–2.25 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of Fe–O bond distances ranging from 1.92–2.05 Å. There are a spread of Fe–F bond distances ranging from 2.04–2.21 Å. In the fourth Fe+2.67+ site, Fe+2.67+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO2F4 octahedra and edges with two FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are one shorter (2.13 Å) and one longer (2.15 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 2.09–2.17 Å. In the fifth Fe+2.67+ site, Fe+2.67+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. The Fe–O bond length is 1.97 Å. There are a spread of Fe–F bond distances ranging from 2.08–2.16 Å. In the sixth Fe+2.67+ site, Fe+2.67+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 41–53°. The Fe–O bond length is 1.86 Å. There are a spread of Fe–F bond distances ranging from 2.01–2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Fe+2.67+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.67+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.67+ atoms. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.67+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.67+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.67+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.67+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.67+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.67+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.67+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co3(OF2)2 by Materials Project

Co3(OF2)2 is zeta iron carbide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There is one shorter (1.80 Å) and one longer (1.97 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 2.02–2.17 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 47–54°. Both Co–O bond lengths are 2.07 Å. All Co–F bond lengths are 2.03 Å. In the third 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 46–54°. There is one shorter (1.97 Å) and one longer (1.99 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 2.01–2.15 Å. In the fourth 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 47–54°. Both Co–O bond lengths are 1.90 Å. There are two shorter (2.07 Å) and two longer (2.13 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+2.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+2.67+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.67+ 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 distorted trigonal planar geometry to three Co+2.67+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3(OF2)2 by Materials Project

Mn3(OF2)2 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. There is one shorter (1.89 Å) and one longer (1.92 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.05–2.26 Å. In the second Mn+2.67+ site, Mn+2.67+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of Mn–O bond distances ranging from 1.99–2.07 Å. There are a spread of Mn–F bond distances ranging from 2.10–2.20 Å. In the third Mn+2.67+ site, Mn+2.67+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. There is one shorter (1.97 Å) and one longer (1.99 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.13–2.18 Å. In the fourth Mn+2.67+ site, Mn+2.67+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There is one shorter (1.96 Å) and one longer (1.97 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.07–2.17 Å. In the fifth Mn+2.67+ site, Mn+2.67+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. The Mn–O bond length is 1.97 Å. There are a spread of Mn–F bond distances ranging from 2.02–2.14 Å. In the sixth Mn+2.67+ site, Mn+2.67+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are one shorter (2.02 Å) and one longer (2.03 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.04–2.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.67+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.67+ atoms. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.67+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.67+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.67+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.67+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.67+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.67+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.67+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co3(OF2)2 by Materials Project

Co3(OF2)2 is zeta iron carbide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There is one shorter (1.82 Å) and one longer (1.87 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 2.02–2.14 Å. In the second Co+2.67+ site, Co+2.67+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There is one shorter (1.91 Å) and one longer (1.97 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 2.04–2.09 Å. In the third Co+2.67+ site, Co+2.67+ 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 45–51°. Both Co–O bond lengths are 1.90 Å. There are two shorter (1.95 Å) and two longer (2.05 Å) Co–F bond lengths. In the fourth Co+2.67+ site, Co+2.67+ 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 48–58°. Both Co–O bond lengths are 1.93 Å. There are two shorter (2.00 Å) and two longer (2.01 Å) Co–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Co+2.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+2.67+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate 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 distorted trigonal planar geometry to three Co+2.67+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNaMo(OF2)2 by Materials Project

KNaMo(OF2)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. K1+ is bonded to four equivalent O2- and eight equivalent F1- atoms to form KO4F8 cuboctahedra that share corners with four equivalent KO4F8 cuboctahedra, faces with four equivalent KO4F8 cuboctahedra, faces with four equivalent NaO2F4 octahedra, and faces with four equivalent MoO2F4 octahedra. All K–O bond lengths are 3.05 Å. All K–F bond lengths are 2.95 Å. Na1+ is bonded to two O2- and four equivalent F1- atoms to form NaO2F4 octahedra that share corners with six equivalent MoO2F4 octahedra and faces with four equivalent KO4F8 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are one shorter (2.30 Å) and one longer (2.54 Å) Na–O bond lengths. All Na–F bond lengths are 2.34 Å. Mo6+ is bonded to two O2- and four equivalent F1- atoms to form MoO2F4 octahedra that share corners with six equivalent NaO2F4 octahedra and faces with four equivalent KO4F8 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There is one shorter (1.77 Å) and one longer (1.85 Å) Mo–O bond length. All Mo–F bond lengths are 1.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Na1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent K1+, one Na1+, and one Mo6+ atom. F1- is bonded in a 2-coordinate geometry to two equivalent K1+, one Na1+, and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NpFe(OF2)3 by Materials Project

NpFe(OF2)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Np sites. In the first Np site, Np is bonded to one O and six F atoms to form distorted NpOF6 pentagonal bipyramids that share corners with four equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 33–37°. The Np–O bond length is 1.80 Å. There are a spread of Np–F bond distances ranging from 2.04–2.18 Å. In the second Np site, Np is bonded to one O and six F atoms to form distorted NpOF6 pentagonal bipyramids that share corners with four equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 33–37°. The Np–O bond length is 1.80 Å. There are a spread of Np–F bond distances ranging from 2.04–2.18 Å. Fe is bonded to two O and four F atoms to form FeO2F4 octahedra that share corners with four NpOF6 pentagonal bipyramids. Both Fe–O bond lengths are 1.67 Å. There are two shorter (2.07 Å) and two longer (2.20 Å) Fe–F bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Np atom. In the second O site, O is bonded in a single-bond geometry to one Fe atom. In the third O site, O is bonded in a single-bond geometry to one Np atom. In the fourth O site, O is bonded in a single-bond geometry to one Fe atom. There are six inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Np and one Fe atom. In the second F site, F is bonded in a bent 150 degrees geometry to one Np and one Fe atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Np and one Fe atom. In the fourth F site, F is bonded in a single-bond geometry to one Np atom. In the fifth F site, F is bonded in a bent 150 degrees geometry to one Np and one Fe atom. In the sixth F site, F is bonded in a single-bond geometry to one Np atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on OF2 by Materials Project

OF2 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four oxygen difluoride molecules. O is bonded in a water-like geometry to two equivalent F atoms. Both O–F bond lengths are 1.43 Å. F is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrAl(OF2)2 by Materials Project

SrAl(OF2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to two equivalent O and six F atoms. There are one shorter (2.69 Å) and one longer (2.71 Å) Sr–O bond lengths. There are a spread of Sr–F bond distances ranging from 2.44–2.67 Å. Al is bonded in a 6-coordinate geometry to two equivalent O and four F atoms. There are one shorter (1.96 Å) and one longer (2.09 Å) Al–O bond lengths. There are a spread of Al–F bond distances ranging from 1.73–1.83 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent Al and one O atom. The O–O bond length is 1.44 Å. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Sr atoms. There are four inequivalent F sites. In the first F site, F is bonded in a distorted bent 150 degrees geometry to one Sr and one Al atom. In the second F site, F is bonded in a distorted trigonal planar geometry to two equivalent Sr and one Al atom. In the third F site, F is bonded in a distorted bent 120 degrees geometry to one Sr and one Al atom. In the fourth F site, F is bonded in a 1-coordinate geometry to two equivalent Sr and one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2W(OF2)2 by Materials Project

Rb2W(OF2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to four equivalent O2- and eight equivalent F1- atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.33 Å. There are a spread of Rb–F bond distances ranging from 3.06–3.27 Å. W6+ is bonded in an octahedral geometry to two equivalent O2- and four equivalent F1- atoms. Both W–O bond lengths are 1.85 Å. All W–F bond lengths are 1.97 Å. O2- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one W6+ atom. F1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Zr2Cu(OF2)6 by Materials Project

K2Zr2Cu(OF2)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 7-coordinate geometry to one O and six F atoms. The K–O bond length is 3.15 Å. There are a spread of K–F bond distances ranging from 2.58–2.86 Å. Zr is bonded to seven F atoms to form edge-sharing ZrF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.00–2.23 Å. Cu is bonded in an octahedral geometry to six O atoms. There is four shorter (1.82 Å) and two longer (2.12 Å) Cu–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one K and one Cu atom. In the second O site, O is bonded in a single-bond geometry to one Cu atom. In the third O site, O is bonded in a single-bond geometry to one Cu atom. There are six inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to two equivalent Zr atoms. In the second F site, F is bonded in a distorted water-like geometry to one K and one Zr atom. In the third F site, F is bonded in a distorted bent 120 degrees geometry to one K and one Zr atom. In the fourth F site, F is bonded in a distorted single-bond geometry to one K and one Zr atom. In the fifth F site, F is bonded in a bent 120 degrees geometry to one K and one Zr atom. In the sixth F site, F is bonded in a distorted trigonal non-coplanar geometry to two equivalent K and one Zr atom.

36 MATERIALS SCIENCE↗