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DOE OSTI2020

Materials Data on NaSb2(OF3)2 by Materials Project

NaSb2(OF3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded in a 7-coordinate geometry to one O and six F atoms. The Na–O bond length is 2.35 Å. There are a spread of Na–F bond distances ranging from 2.34–2.80 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to one O and four F atoms to form distorted SbOF4 square pyramids that share a cornercorner with one SbO2F3 trigonal bipyramid and an edgeedge with one SbOF4 square pyramid. The Sb–O bond length is 1.96 Å. There are a spread of Sb–F bond distances ranging from 1.92–2.20 Å. In the second Sb site, Sb is bonded to two O and three F atoms to form corner-sharing SbO2F3 trigonal bipyramids. There is one shorter (1.85 Å) and one longer (2.00 Å) Sb–O bond length. There are a spread of Sb–F bond distances ranging from 1.92–1.98 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Sb atoms. In the second O site, O is bonded in a bent 150 degrees geometry to one Na and one Sb atom. There are six inequivalent F sites. In the first F site, F is bonded in a 3-coordinate geometry to two equivalent Na and 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 bent 120 degrees geometry to one Na and one Sb atom. In the fourth F site, F is bonded in a water-like geometry to one Na and one Sb atom. In the fifth F site, F is bonded in a bent 120 degrees geometry to two equivalent Sb atoms. In the sixth F site, F is bonded in a 3-coordinate geometry to two equivalent Na and one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrTi(OF3)2 by Materials Project

SrTi(OF3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr is bonded in a 5-coordinate geometry to three O and five F atoms. There are a spread of Sr–O bond distances ranging from 2.85–2.99 Å. There are a spread of Sr–F bond distances ranging from 2.39–2.46 Å. Ti is bonded in an octahedral geometry to six F atoms. There are a spread of Ti–F bond distances ranging from 1.86–1.93 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Sr atom. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Sr atoms. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Ti atom. In the second F site, F is bonded in a linear geometry to one Sr and one Ti atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Sr and one Ti atom. In the fourth F site, F is bonded in a bent 150 degrees geometry to one Sr and one Ti atom. In the fifth F site, F is bonded in a bent 150 degrees geometry to one Sr and one Ti atom. In the sixth F site, F is bonded in a bent 150 degrees geometry to one Sr and one Ti atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrH6(OF3)2 by Materials Project

ZrH6(OF3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.06–2.23 Å. There are three 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 1.02 Å. The H–F bond length is 1.52 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 1.02 Å. The H–F bond length is 1.55 Å. 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 1.03 Å. The H–F bond length is 1.43 Å. 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 distorted trigonal planar geometry to one Zr4+ and two H1+ atoms. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Zr4+ atoms. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Zr4+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAl2(OF3)2 by Materials Project

CaAl2(OF3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to two equivalent O and six F atoms. Both Ca–O bond lengths are 2.53 Å. There are a spread of Ca–F bond distances ranging from 2.23–2.50 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to two equivalent O and four F atoms to form edge-sharing AlO2F4 octahedra. Both Al–O bond lengths are 1.93 Å. All Al–F bond lengths are 1.84 Å. In the second Al site, Al is bonded to two equivalent O and four F atoms to form distorted edge-sharing AlO2F4 octahedra. Both Al–O bond lengths are 1.95 Å. There is two shorter (1.74 Å) and two longer (1.90 Å) Al–F bond length. O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two Al atoms. There are three inequivalent F sites. In the first F site, F is bonded in a water-like geometry to two Al atoms. In the second F site, F is bonded in a 3-coordinate geometry to two equivalent Ca and one Al atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Ca and one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V4(OF3)3 by Materials Project

V4(OF3)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two 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 25–36°. There is one shorter (1.80 Å) and one longer (1.99 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.96–2.00 Å. 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 25–36°. The V–O bond length is 1.69 Å. There are a spread of V–F bond distances ranging from 1.95–2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V+3.75+ atoms. There are five 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 equivalent V+3.75+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V+3.75+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V+3.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrSi(OF3)2 by Materials Project

SrSi(OF3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr is bonded in a 5-coordinate geometry to three O and five F atoms. There are a spread of Sr–O bond distances ranging from 2.80–2.95 Å. There are a spread of Sr–F bond distances ranging from 2.41–2.51 Å. Si is bonded in an octahedral geometry to six F atoms. There are a spread of Si–F bond distances ranging from 1.70–1.73 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Sr atom. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Sr atoms. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Si atom. In the second F site, F is bonded in a bent 150 degrees geometry to one Sr and one Si atom. In the third F site, F is bonded in a distorted linear geometry to one Sr and one Si atom. In the fourth F site, F is bonded in a distorted linear geometry to one Sr and one Si atom. In the fifth F site, F is bonded in a distorted bent 150 degrees geometry to one Sr and one Si atom. In the sixth F site, F is bonded in a bent 150 degrees geometry to one Sr and one Si 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 four inequivalent V+3.75+ sites. In the first 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 26–39°. The V–O bond length is 1.68 Å. There is four shorter (1.98 Å) and one longer (2.01 Å) V–F bond length. In the second V+3.75+ site, V+3.75+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 22–39°. There is one shorter (1.67 Å) and one longer (2.11 Å) V–O bond length. There is two shorter (1.97 Å) and two longer (1.98 Å) V–F bond length. 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 26–35°. The V–O bond length is 1.98 Å. There are a spread of V–F bond distances ranging from 1.95–2.02 Å. In the fourth V+3.75+ site, V+3.75+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 22–38°. There is one shorter (1.66 Å) and one longer (2.12 Å) V–O bond length. There is three shorter (1.97 Å) and one longer (1.98 Å) V–F bond length. There are three 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. There are nine 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaH4Ir(OF3)2 by Materials Project

CaIrH4(OF3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to three O2- and five F1- atoms. There are a spread of Ca–O bond distances ranging from 2.49–2.59 Å. There are a spread of Ca–F bond distances ranging from 2.31–2.45 Å. Ir4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ir–F bond distances ranging from 1.95–2.00 Å. There are four 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 0.98 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. 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 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Ca2+ and two H1+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Ir4+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Ir4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Ir4+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Ir4+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Ir4+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Ir4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlHg3(OF3)2 by Materials Project

Hg3Al(OF3)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Hg is bonded in a distorted square co-planar geometry to two equivalent O and two equivalent F atoms. Both Hg–O bond lengths are 2.18 Å. Both Hg–F bond lengths are 2.55 Å. Al is bonded in an octahedral geometry to six equivalent F atoms. All Al–F bond lengths are 1.82 Å. O is bonded in a trigonal planar geometry to three equivalent Hg atoms. F is bonded in a distorted single-bond geometry to one Hg and one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgSbS(OF3)2 by Materials Project

AgSbS(OF3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ag1+ is bonded in a 8-coordinate geometry to two O2- and six F1- atoms. There are one shorter (2.64 Å) and one longer (2.67 Å) Ag–O bond lengths. There are a spread of Ag–F bond distances ranging from 2.55–2.85 Å. Sb3+ is bonded in an octahedral geometry to six F1- atoms. There is three shorter (1.92 Å) and three longer (1.93 Å) Sb–F bond length. S6+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one S6+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Ag1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ag1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Ag1+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ag1+ and one Sb3+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Ag1+ and one Sb3+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ag1+ and one Sb3+ atom.

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 SbIrC2(OF3)2 by Materials Project

Ir2F(CO)4Sb2F11 crystallizes in the tetragonal P-4n2 space group. The structure is zero-dimensional and consists of sixteen formaldehyde molecules, four Ir2F clusters, and four Sb2F11 clusters. In each Ir2F cluster, Ir5+ is bonded in a distorted single-bond geometry to one F1- atom. The Ir–F bond length is 2.09 Å. F1- is bonded in a water-like geometry to two equivalent Ir5+ atoms. In each Sb2F11 cluster, Sb3- is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Sb–F bond distances ranging from 1.89–2.09 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Sb3- atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3- atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb3- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb3- atom.

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.

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