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DOE OSTI2020

Materials Data on SbP(OF3)2 by Materials Project

SbP(OF3)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one SbP(OF3)2 cluster. Sb5+ is bonded to two O2- and four F1- atoms to form SbO2F4 octahedra that share corners with two equivalent PO2F2 tetrahedra. Both Sb–O bond lengths are 2.06 Å. There is three shorter (1.89 Å) and one longer (1.91 Å) Sb–F bond length. P5+ is bonded to two O2- and two F1- atoms to form PO2F2 tetrahedra that share corners with two equivalent SbO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–44°. There is one shorter (1.51 Å) and one longer (1.52 Å) P–O bond length. There is one shorter (1.53 Å) and one longer (1.54 Å) P–F bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sb5+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sb5+ and one P5+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsH5C2(OF3)2 by Materials Project

C2AsH5(OF3)2 is High Pressure (4-7GPa) Tellurium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four C2AsH5(OF3)2 clusters. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–H bond lengths are 1.09 Å. The C–O bond length is 1.48 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.09 Å. Both C–O bond lengths are 1.28 Å. As3- is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.83 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.51 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one C4+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two C4+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one As3- and one H1+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbH(OF3)2 by Materials Project

SbH(OF3)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two SbH(OF3)2 clusters. Sb is bonded in a distorted octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.89–2.24 Å. H is bonded in a distorted linear geometry to one O and one F atom. The H–O bond length is 1.61 Å. The H–F bond length is 0.98 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one H and one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb and one H atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on OF3 by Materials Project

OF3OFF2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two hydrofluoric acid molecules, one hypofluorous acid molecule, and one OF3 cluster. In the OF3 cluster, O is bonded in a water-like geometry to three F atoms. There are a spread of O–F bond distances ranging from 1.42–2.00 Å. There are three inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to one O atom. In the second F site, F is bonded in a single-bond geometry to one O atom. In the third F site, F is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V4(OF3)3 by Materials Project

V4(OF3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent V+3.75+ sites. In the first V+3.75+ site, V+3.75+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There is one shorter (1.98 Å) and one longer (1.99 Å) V–O bond length. There is one shorter (1.95 Å) and three longer (1.96 Å) V–F bond length. In the second V+3.75+ site, V+3.75+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 21–31°. The V–O bond length is 1.70 Å. There are a spread of V–F bond distances ranging from 1.94–2.02 Å. In the third V+3.75+ site, V+3.75+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 21–32°. The V–O bond length is 1.67 Å. There are a spread of V–F bond distances ranging from 1.97–2.04 Å. In the fourth V+3.75+ site, V+3.75+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 21–31°. There is one shorter (1.93 Å) and one longer (1.97 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.96–2.01 Å. In the fifth V+3.75+ site, V+3.75+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 19–32°. There is one shorter (1.70 Å) and one longer (1.96 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.96–2.05 Å. In the sixth V+3.75+ site, V+3.75+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 22–38°. The V–O bond length is 1.68 Å. There are a spread of V–F bond distances ranging from 1.95–2.05 Å. In the seventh V+3.75+ site, V+3.75+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 22–38°. The V–O bond length is 1.67 Å. There are a spread of V–F bond distances ranging from 1.97–2.05 Å. In the eighth V+3.75+ site, V+3.75+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 19–30°. There is one shorter (1.69 Å) and one longer (1.96 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.95–2.06 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+3.75+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+3.75+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+3.75+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+3.75+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+3.75+ atoms. There are eighteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the sixteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the seventeenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the eighteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3V4(OF3)3 by Materials Project

Li3V4(OF3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one O2- and two F1- atoms. The Li–O bond length is 2.28 Å. There is one shorter (1.71 Å) and one longer (1.85 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one O2- and three F1- atoms. The Li–O bond length is 1.45 Å. There are a spread of Li–F bond distances ranging from 1.87–2.42 Å. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one V3+, one O2-, and three F1- atoms. The Li–V bond length is 2.15 Å. The Li–O bond length is 1.58 Å. There are one shorter (1.91 Å) and two longer (2.27 Å) Li–F bond lengths. In the fourth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one V3+, one O2-, and three F1- atoms. The Li–V bond length is 2.16 Å. The Li–O bond length is 1.57 Å. There are a spread of Li–F bond distances ranging from 1.91–2.30 Å. In the fifth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one O2- and three F1- atoms. The Li–O bond length is 1.45 Å. There are a spread of Li–F bond distances ranging from 1.82–2.46 Å. In the sixth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one V3+, one O2-, and three F1- atoms. The Li–V bond length is 2.16 Å. The Li–O bond length is 1.58 Å. There are one shorter (1.94 Å) and two longer (2.28 Å) Li–F bond lengths. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one V3+, one O2-, and three F1- atoms. The Li–V bond length is 2.18 Å. The Li–O bond length is 1.70 Å. There are one shorter (2.04 Å) and two longer (2.18 Å) Li–F bond lengths. In the eighth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two F1- atoms. There is one shorter (1.69 Å) and one longer (1.81 Å) Li–F bond length. In the ninth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.72–2.49 Å. In the tenth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one O2- and three F1- atoms. The Li–O bond length is 1.43 Å. There are a spread of Li–F bond distances ranging from 1.92–2.45 Å. In the eleventh Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.71–2.43 Å. In the twelfth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.72–2.46 Å. There are sixteen inequivalent V3+ sites. In the first V3+ site, V3+ is bonded in a distorted pentagonal bipyramidal geometry to one Li1+, one O2-, and five F1- atoms. The V–O bond length is 1.99 Å. There are a spread of V–F bond distances ranging from 1.92–2.63 Å. In the second V3+ site, V3+ is bonded in a distorted linear geometry to two F1- atoms. There is one shorter (1.20 Å) and one longer (1.26 Å) V–F bond length. In the third V3+ site, V3+ is bonded in a 4-coordinate geometry to two O2- and three F1- atoms. There is one shorter (1.95 Å) and one longer (2.02 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.83–2.52 Å. In the fourth V3+ site, V3+ is bonded in a 4-coordinate geometry to one Li1+, one O2-, and five F1- atoms. The V–O bond length is 2.00 Å. There are a spread of V–F bond distances ranging from 1.95–2.62 Å. In the fifth V3+ site, V3+ is bonded in a distorted bent 150 degrees geometry to one O2- and two F1- atoms. The V–O bond length is 2.52 Å. There is one shorter (1.21 Å) and one longer (1.22 Å) V–F bond length. In the sixth V3+ site, V3+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.20 Å) and one longer (1.22 Å) V–F bond length. In the seventh V3+ site, V3+ is bonded in a distorted linear geometry to two F1- atoms. There is one shorter (1.21 Å) and one longer (1.25 Å) V–F bond length. In the eighth V3+ site, V3+ is bonded in a 4-coordinate geometry to two O2- and three F1- atoms. There is one shorter (1.95 Å) and one longer (1.96 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.79–2.53 Å. In the ninth V3+ site, V3+ is bonded in a distorted bent 150 degrees geometry to two F1- atoms. There is one shorter (1.21 Å) and one longer (1.23 Å) V–F bond length. In the tenth V3+ site, V3+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.20 Å) and one longer (1.22 Å) V–F bond length. In the eleventh V3+ site, V3+ is bonded in a 4-coordinate geometry to one Li1+, one O2-, and five F1- atoms. The V–O bond length is 2.01 Å. There are a spread of V–F bond distances ranging from 1.92–2.61 Å. In the twelfth V3+ site, V3+ is bonded in a distorted linear geometry to two F1- atoms. There is one shorter (1.20 Å) and one longer (1.25 Å) V–F bond length. In the thirteenth V3+ site, V3+ is bonded in a distorted square co-planar geometry to two O2- and two F1- atoms. There is one shorter (1.92 Å) and one longer (2.05 Å) V–O bond length. There is one shorter (1.90 Å) and one longer (1.92 Å) V–F bond length. In the fourteenth V3+ site, V3+ is bonded in a 4-coordinate geometry to one Li1+, one O2-, and five F1- atoms. The V–O bond length is 2.00 Å. There are a spread of V–F bond distances ranging from 1.93–2.61 Å. In the fifteenth V3+ site, V3+ is bonded in a distorted linear geometry to two F1- atoms. There is one shorter (1.20 Å) and one longer (1.26 Å) V–F bond length. In the sixteenth V3+ site, V3+ is bonded in a 4-coordinate geometry to two O2- and three F1- atoms. There is one shorter (1.93 Å) and one longer (2.01 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.88–2.54 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one V3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one V3+ and one F1- atom. The O–F bond length is 2.63 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one V3+, and one F1- atom. The O–F bond length is 2.76 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and two V3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one V3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one V3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one V3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one V3+, and one F1- atom. The O–F bond length is 2.73 Å. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one V3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one V3+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one V3+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one V3+ atom. There are thirty-six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two V3+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Li1+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Li1+ and one V3+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two V3+ atoms. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and two V3+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Li1+ and one V3+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Li1+ and one V3+ atom. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one V3+ atom. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and two V3+ atoms. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and two V3+ atoms. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to one Li1+ and one V3+ atom. In the twelfth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two V3+ atoms. In the thirteenth F1- site, F1- is bonded in a water-like geometry to two Li1+ atoms. In the fourteenth F1- site, F1- is bonded in a water-like geometry to two Li1+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two V3+ atoms. In the sixteenth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two V3+ atoms. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one V3+ atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one V3+ atom. In the nineteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Li1+ and one V3+ atom. In the twentieth F1- site, F1- is bonded in a distorted single-bond geometry to one Li1+ and one V3+ atom. In the twenty-first F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and two V3+ atoms. In the twenty-second F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and two V3+ atoms. In the twenty-third F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and two V3+ atoms. In the twenty-fourth F1- site, F1- is bonded in a 1-coordinate geometry to two Li1+ and one V3+ atom. In the twenty-fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Li1+ and one V3+ atom. In the twenty-sixth F1- site, F1- is bonded in a 1-coordinate geometry to two V3+ atoms. In the twenty-seventh F1- site, F1- is bonded in a single-bond geometry to one Li1+ and one F1- atom. The F–F bond length is 2.29 Å. In the twenty-eighth F1- site, F1- is bonded in a water-like geometry to two Li1+ atoms. In the twenty-ninth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two V3+ atoms. In the thirtieth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two V3+ atoms. In the thirty-first F1- site, F1- is bonded in a single-bond geometry to one V3+ atom. In the thirty-second F1- site, F1- is bonded in a single-bond geometry to one V3+ atom. In the thirty-third F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and two V3+ atoms. In the thirty-fourth F1- site, F1- is bonded in a 1-coordinate geometry to two Li1+, one V3+, three O2-, and one F1- atom. In the thirty-fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Li1+ and one V3+ atom. In the thirty-sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two V3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Au(OF3)2 by Materials Project

AuF6O2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one oxygen molecule and one AuF6 cluster. In the AuF6 cluster, Au is bonded in an octahedral geometry to six F atoms. All Au–F bond lengths are 1.94 Å. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Au atom. In the second F site, F is bonded in a single-bond geometry to one Au atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ru(OF3)2 by Materials Project

RuF6O2 is Tetraauricupride structured and crystallizes in the cubic Ia-3 space group. The structure is zero-dimensional and consists of eight 13693-08-8 molecules and eight oxygen molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb(OF3)2 by Materials Project

SbF6O2 crystallizes in the cubic Ia-3 space group. The structure is zero-dimensional and consists of sixteen water molecules and eight SbF6 clusters. In each SbF6 cluster, Sb is bonded in an octahedral geometry to six equivalent F atoms. All Sb–F bond lengths are 1.93 Å. F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pt(OF3)2 by Materials Project

PtF6O2 is Tetraauricupride structured and crystallizes in the cubic Ia-3 space group. The structure is zero-dimensional and consists of eight oxygen molecules and eight PtF6 clusters. In each PtF6 cluster, Pt is bonded in an octahedral geometry to six equivalent F atoms. All Pt–F bond lengths are 1.92 Å. F is bonded in a single-bond geometry to one Pt atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RuCl(OF3)2 by Materials Project

RuF6ClO2 is beta-prime cadmium gold structured and crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of two 13693-08-8 molecules and two hypochlorous acid;hydrate molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsC2S2(OF3)3 by Materials Project

(CF2)2AsSOF5SO2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight difluoromethane molecules, four sulfur dioxide molecules, and four AsSOF5 clusters. In each AsSOF5 cluster, As5+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The As–O bond length is 2.02 Å. There are a spread of As–F bond distances ranging from 1.74–1.77 Å. S1+ is bonded in a single-bond geometry to one O2- atom. The S–O bond length is 1.55 Å. O2- is bonded in a distorted bent 120 degrees geometry to one As5+ and one S1+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsSXe2(OF3)3 by Materials Project

Xe2S(OF)3AsF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four AsF6 clusters and four Xe2S(OF)3 clusters. In each AsF6 cluster, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.77–1.79 Å. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a single-bond geometry to one As atom. In the third F site, F is bonded in a single-bond geometry to one As atom. In the fourth F site, F is bonded in a single-bond geometry to one As atom. In the fifth F site, F is bonded in a single-bond geometry to one As atom. In the sixth F site, F is bonded in a single-bond geometry to one As atom. In each Xe2S(OF)3 cluster, there are two inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to one O and one F atom. The Xe–O bond length is 2.31 Å. The Xe–F bond length is 2.01 Å. In the second Xe site, Xe is bonded in a linear geometry to one O and one F atom. The Xe–O bond length is 2.29 Å. The Xe–F bond length is 2.02 Å. S is bonded in a tetrahedral geometry to three O and one F atom. There are a spread of S–O bond distances ranging from 1.42–1.50 Å. The S–F bond length is 1.57 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Xe and one S atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Xe and one S atom. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one S atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbCl(OF3)2 by Materials Project

SbF6ClO2 is beta-prime cadmium gold structured and crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of two hypochlorous acid;hydrate molecules and two SbF6 clusters. In each SbF6 cluster, Sb is bonded in an octahedral geometry to six F atoms. There is four shorter (1.91 Å) and two longer (1.95 Å) Sb–F bond length. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbBr(OF3)2 by Materials Project

SbF6O2Br is beta-prime cadmium gold structured and crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of two hypobromous acid;hydrate molecules and two SbF6 clusters. In each SbF6 cluster, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.90–1.95 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsN(OF3)2 by Materials Project

NO2AsF6 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two hydroxylamine, n-hydroxy- molecules and two AsF6 clusters. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.77 Å) and two longer (1.78 Å) As–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnH24C6N2(OF3)2 by Materials Project

(C3H7NH3)2SnF6(H2O)2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two tetrafluorostannane;dihydrofluoride molecules, four trimethylazanium molecules, and four water molecules.

36 MATERIALS SCIENCE↗