Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “OF2”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MnH16C4N(OF2)2 by Materials Project

MnH4(OF2)2N(CH3)4 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four tetramethylammonium molecules and four MnH4(OF2)2 clusters. In each MnH4(OF2)2 cluster, Mn2+ is bonded in an octahedral geometry to two equivalent O2- and four F1- atoms. Both Mn–O bond lengths are 2.31 Å. There is two shorter (1.86 Å) and two longer (1.92 Å) Mn–F bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Mn2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on WN2(OF2)2 by Materials Project

W(OF2)2N2 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of four ammonia molecules and two W(OF2)2 clusters. In each W(OF2)2 cluster, W6+ is bonded in a distorted pentagonal pyramidal geometry to two O2- and four F1- atoms. Both W–O bond lengths are 1.91 Å. All W–F bond lengths are 1.89 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one W6+ and one O2- atom. The O–O bond length is 1.51 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one W6+ and one O2- atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one W6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one W6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one W6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on I2(OF2)3 by Materials Project

I2(OF2)3 is alpha Niobium phosphide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two I2(OF2)3 clusters. there are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two I atoms. There are one shorter (1.82 Å) and one longer (2.32 Å) O–I bond lengths. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two I atoms. There are one shorter (1.83 Å) and one longer (2.28 Å) O–I bond lengths. In the third O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.76 Å. There are two inequivalent I sites. In the first I site, I is bonded to three O and two F atoms to form distorted corner-sharing IO3F2 square pyramids. The corner-sharing octahedral tilt angles are 47°. There is one shorter (1.90 Å) and one longer (1.91 Å) I–F bond length. In the second I site, I is bonded to two O and four F atoms to form corner-sharing IO2F4 octahedra. There is one shorter (1.87 Å) and three longer (1.88 Å) I–F bond length. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one I atom. In the second F site, F is bonded in a single-bond geometry to one I atom. In the third F site, F is bonded in a single-bond geometry to one I atom. In the fourth F site, F is bonded in a single-bond geometry to one I atom. In the fifth F site, F is bonded in a single-bond geometry to one I atom. In the sixth F site, F is bonded in a single-bond geometry to one I atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiRe(OF2)2 by Materials Project

LiRe(OF2)2 crystallizes in the tetragonal P-42_1m space group. The structure is two-dimensional and consists of one LiRe(OF2)2 sheet oriented in the (0, 0, 1) direction. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent ReO2F4 octahedra, and an edgeedge with one ReO2F4 octahedra. The corner-sharing octahedra tilt angles range from 33–55°. There are a spread of Li–F bond distances ranging from 2.05–2.16 Å. Re7+ is bonded to two equivalent O2- and four F1- atoms to form distorted ReO2F4 octahedra that share corners with four equivalent LiF6 octahedra and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 33–49°. Both Re–O bond lengths are 1.71 Å. There is two shorter (1.90 Å) and two longer (2.05 Å) Re–F bond length. O2- is bonded in a single-bond geometry to one Re7+ 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 Re7+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Re7+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Os(OF2)2 by Materials Project

Os(OF2)2 is Protactinium-like structured and crystallizes in the hexagonal P6_1 space group. The structure is zero-dimensional and consists of six Os(OF2)2 clusters. Os8+ is bonded in an octahedral geometry to two O2- and four F1- atoms. There is one shorter (1.71 Å) and one longer (1.72 Å) Os–O bond length. There is two shorter (1.88 Å) and two longer (1.94 Å) Os–F bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Os8+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Os8+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Os8+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Os8+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Os8+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Os8+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH8N2(OF2)2 by Materials Project

CuN2H8(OF2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CuN2H8(OF2)2 sheet oriented in the (0, 0, 1) direction. Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Cu–F bond distances ranging from 1.91–2.49 Å. N1- is bonded in a distorted tetrahedral geometry to three H1+ and one O2- atom. There are a spread of N–H bond distances ranging from 1.03–1.06 Å. The N–O bond length is 1.42 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one N1- and one F1- atom. The H–F bond length is 1.62 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.56 Å. O2- is bonded in a water-like geometry to one N1- and one H1+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one H1+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BH5(OF2)2 by Materials Project

BH5(OF2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four BH5(OF2)2 clusters. B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.40–1.43 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.15 Å) and one longer (1.29 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.58 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one B3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C3S2(OF2)2 by Materials Project

C3S2(OF2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two C3S2(OF2)2 sheets oriented in the (0, 1, 0) direction. there are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.35 Å) and two longer (1.36 Å) C–F bond length. In the second C4+ site, C4+ is bonded in a distorted bent 120 degrees geometry to one S2-, one O2-, and one F1- atom. The C–S bond length is 1.77 Å. The C–O bond length is 1.20 Å. The C–F bond length is 1.38 Å. In the third C4+ site, C4+ is bonded in a distorted single-bond geometry to one S2- and one O2- atom. The C–S bond length is 1.79 Å. The C–O bond length is 1.21 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one C4+, one S2-, and one F1- atom. The S–S bond length is 2.05 Å. The S–F bond length is 3.29 Å. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one C4+, one S2-, and two F1- atoms. There are one shorter (2.88 Å) and one longer (3.21 Å) S–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C4+ and one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C4+ and one S2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one C4+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C2(OF2)3 by Materials Project

C2(OF2)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two 1718-18-9 molecules. there are two inequivalent C sites. In the first C site, C is bonded in a tetrahedral geometry to one O and three F atoms. The C–O bond length is 1.40 Å. There is one shorter (1.34 Å) and two longer (1.35 Å) C–F bond length. In the second C site, C is bonded in a tetrahedral geometry to one O and three F atoms. The C–O bond length is 1.41 Å. There is one shorter (1.34 Å) and two longer (1.35 Å) C–F bond length. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one C and one O atom. The O–O bond length is 1.46 Å. In the second O site, O is bonded in a water-like geometry to two O atoms. The O–O bond length is 1.45 Å. In the third O site, O is bonded in a distorted single-bond geometry to one C and one O atom. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one C atom. In the second F site, F is bonded in a single-bond geometry to one C atom. In the third F site, F is bonded in a single-bond geometry to one C atom. In the fourth F site, F is bonded in a single-bond geometry to one C atom. In the fifth F site, F is bonded in a single-bond geometry to one C atom. In the sixth F site, F is bonded in a single-bond geometry to one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3H2(OF2)2 by Materials Project

Cu3H2(OF2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of distorted edge and corner-sharing CuO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There is one shorter (1.97 Å) and one longer (2.02 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 1.91–2.43 Å. In the second Cu2+ site, Cu2+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing CuO2F4 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. Both Cu–O bond lengths are 1.94 Å. There are two shorter (1.95 Å) and two longer (2.40 Å) Cu–F bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Cu2+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3SiN(OF2)3 by Materials Project

K3SiN(OF2)3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to three equivalent O2- and nine equivalent F1- atoms to form KO3F9 cuboctahedra that share corners with nine KO3F9 cuboctahedra, faces with seven KO3F9 cuboctahedra, and faces with three equivalent SiF6 octahedra. All K–O bond lengths are 3.16 Å. There are six shorter (2.89 Å) and three longer (2.98 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded to six equivalent O2- and six equivalent F1- atoms to form distorted KO6F6 cuboctahedra that share corners with twelve KO3F9 cuboctahedra, faces with six equivalent KO3F9 cuboctahedra, and faces with two equivalent SiF6 octahedra. All K–O bond lengths are 2.89 Å. All K–F bond lengths are 3.07 Å. Si4+ is bonded to six equivalent F1- atoms to form SiF6 octahedra that share faces with eight KO3F9 cuboctahedra. All Si–F bond lengths are 1.72 Å. N5+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.27 Å. O2- is bonded in a distorted single-bond geometry to four K1+ and one N5+ atom. F1- is bonded in a single-bond geometry to four K1+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH12N2(OF2)2 by Materials Project

CuN2H12(OF2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cu2+ is bonded in an octahedral geometry to two equivalent O2- and four F1- atoms. Both Cu–O bond lengths are 1.96 Å. There are two shorter (1.96 Å) and two longer (2.42 Å) Cu–F bond lengths. N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.04–1.06 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.62 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.64 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.64 Å. In the sixth H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.54 Å. O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two H1+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent H1+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Cu2+ and two equivalent H1+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Cu2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Zr2ZnH12(OF2)6 by Materials Project

Cs2Zr2ZnH12(OF2)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to one H1+, two O2-, and five F1- atoms. The Cs–H bond length is 2.99 Å. There are one shorter (3.02 Å) and one longer (3.13 Å) Cs–O bond lengths. There are a spread of Cs–F bond distances ranging from 3.04–3.43 Å. Zr4+ is bonded to seven F1- atoms to form edge-sharing ZrF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.01–2.21 Å. Zn2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Zn–O bond lengths are 1.79 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.07 Å. The H–F bond length is 1.36 Å. In the second H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.05 Å. The H–F bond length is 1.42 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Cs1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one Zn2+, and one H1+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Zr4+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Zr4+, and one H1+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two equivalent Zr4+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Zr4+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Zr4+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbVH4(OF2)2 by Materials Project

RbVH4(OF2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to two equivalent O2- and eight F1- atoms. Both Rb–O bond lengths are 3.14 Å. There are a spread of Rb–F bond distances ranging from 2.88–3.23 Å. V3+ is bonded in an octahedral geometry to two equivalent O2- and four F1- atoms. Both V–O bond lengths are 2.10 Å. All V–F bond lengths are 1.95 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.57 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.57 Å. O2- is bonded in a distorted water-like geometry to one Rb1+, one V3+, and two H1+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one V3+, and one H1+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one V3+, and one H1+ atom.

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 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 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↗