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At least 559 records · Page 31
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DOE OSTI2020

Materials Data on HC12N3F10 by Materials Project

C4N3HF2(CF)8 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of thirty-two fluoromethane molecules and four C4N3HF2 clusters. In each C4N3HF2 cluster, there are four inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.40 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.41 Å. In the third C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one F1- atom. The C–F bond length is 1.35 Å. In the fourth C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one F1- atom. The C–F bond length is 1.35 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to one C+1.50+, one N3-, and one H1+ atom. The N–N bond length is 1.33 Å. The N–H bond length is 1.04 Å. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two N3- and two F1- atoms. The N–N bond length is 1.28 Å. There are one shorter (2.70 Å) and one longer (2.73 Å) N–F bond lengths. In the third N3- site, N3- is bonded in a 1-coordinate geometry to one C+1.50+ and one N3- atom. H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C+1.50+ and one N3- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C+1.50+ and one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C3OF2 by Materials Project

CO(CF)2 is alpha oxygen-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight fluoromethane molecules and four formaldehyde molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge(C6F5)4 by Materials Project

Ge(C)4(CF)20 crystallizes in the tetragonal I4_1/a space group. The structure is zero-dimensional and consists of eighty fluoromethane molecules, four germanium molecules, and sixteen methane molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgH2C7O3F5 by Materials Project

CAgCH2O3(CF)5 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of twenty fluoromethane molecules; four methane molecules; and two AgCH2O3 ribbons oriented in the (0, 1, 0) direction. In each AgCH2O3 ribbon, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.20–2.70 Å. C+1.14+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and one C+1.14+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Ag1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and one C+1.14+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C3F2 by Materials Project

C(CF)2 crystallizes in the orthorhombic Fdd2 space group. The structure is zero-dimensional and consists of ninety-six fluoromethane molecules and forty-eight methane molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C6IF7 by Materials Project

(CF)5CIF2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of forty fluoromethane molecules; four CIF2 clusters; and two CIF2 ribbons oriented in the (1, 0, 0) direction. In each CIF2 cluster, C+1.33+ is bonded in a distorted single-bond geometry to one I1- atom. The C–I bond length is 2.08 Å. I1- is bonded in a 2-coordinate geometry to one C+1.33+ and two F1- atoms. There are one shorter (2.00 Å) and one longer (2.07 Å) I–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one I1- atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one I1- atom. In each CIF2 ribbon, C+1.33+ is bonded in a distorted single-bond geometry to one I1- atom. The C–I bond length is 2.08 Å. I1- is bonded in a 4-coordinate geometry to one C+1.33+ and three F1- atoms. There are a spread of I–F bond distances ranging from 2.00–2.78 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one I1- atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent I1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BC6BrNF5 by Materials Project

BCNBr(CF)5 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four 703-85-5 molecules and sixty fluoromethane molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C18BrF13 by Materials Project

(C)4BrC(CF)13 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two bromomethane molecules, twenty-six fluoromethane molecules, and eight methane molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si2BH18C31SO3F23 by Materials Project

B(C)4(CH3)6Si2SO3(CF)20CF3 is Ammonia-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two boron molecules, two fluoroform molecules, forty fluoromethane molecules, eight methane molecules, twelve methane molecules, and two Si2SO3 clusters. In each Si2SO3 cluster, there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a single-bond geometry to one O2- atom. The Si–O bond length is 1.84 Å. In the second Si4+ site, Si4+ is bonded in a single-bond geometry to one O2- atom. The Si–O bond length is 1.85 Å. S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.43 Å) and two longer (1.50 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Si4+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Si4+ and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
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Materials Data on Sn(C6F5)4 by Materials Project

Sn(C)4(CF)20 crystallizes in the tetragonal I4_1/a space group. The structure is zero-dimensional and consists of four 7440-31-5 molecules, eighty fluoromethane molecules, and sixteen methane molecules.

36 MATERIALS SCIENCE↗
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Materials Data on C3IF2 by Materials Project

CI1(CF)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight fluoromethane molecules and four iodomethane molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbH8C21(O2F3)5 by Materials Project

TbC3H8O10(C)3(CF)15 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of thirty fluoromethane molecules, six methane molecules, and one TbC3H8O10 cluster. In the TbC3H8O10 cluster, Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.32–2.48 Å. There are three inequivalent C+1.14+ sites. In the first C+1.14+ site, C+1.14+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the second C+1.14+ site, C+1.14+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the third C+1.14+ site, C+1.14+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.64 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 0.97 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 single-bond geometry to one O2- atom. The H–O bond length is 0.99 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. In the sixth 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 seventh 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 eighth 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 ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Tb3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Tb3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.14+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Tb3+ and one C+1.14+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Tb3+ and one C+1.14+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Tb3+ and one C+1.14+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Tb3+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Tb3+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Tb3+ and one C+1.14+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one C+1.14+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BC10XeF17 by Materials Project

XeC3F2B(CF3)4(CF)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve fluoromethane molecules, four B(CF3)4 clusters, and four XeC3F2 clusters. In each B(CF3)4 cluster, B is bonded in a tetrahedral geometry to four C atoms. All B–C bond lengths are 1.65 Å. There are four inequivalent C sites. In the first C site, C is bonded to one B and three F atoms to form corner-sharing CBF3 tetrahedra. All C–F bond lengths are 1.38 Å. In the second C site, C is bonded to one B and three F atoms to form corner-sharing CBF3 tetrahedra. There is two shorter (1.38 Å) and one longer (1.39 Å) C–F bond length. In the third C site, C is bonded to one B and three F atoms to form corner-sharing CBF3 tetrahedra. There is two shorter (1.37 Å) and one longer (1.41 Å) C–F bond length. In the fourth C site, C is bonded to one B and three F atoms to form corner-sharing CBF3 tetrahedra. There are a spread of C–F bond distances ranging from 1.37–1.39 Å. There are eleven 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. In the seventh F site, F is bonded in a single-bond geometry to one C atom. In the eighth F site, F is bonded in a single-bond geometry to one C atom. In the ninth F site, F is bonded in a single-bond geometry to one C atom. In the tenth F site, F is bonded in a single-bond geometry to one C atom. In the eleventh F site, F is bonded in a single-bond geometry to one C atom. In each XeC3F2 cluster, Xe is bonded in a single-bond geometry to one C atom. The Xe–C bond length is 2.13 Å. There are three inequivalent C sites. In the first C site, C is bonded in a single-bond geometry to one C and one F atom. The C–C bond length is 1.39 Å. The C–F bond length is 1.34 Å. In the second C site, C is bonded in a trigonal planar geometry to one Xe and two C atoms. The C–C bond length is 1.39 Å. In the third C site, C is bonded in a distorted single-bond geometry to one C and one F atom. The C–F bond length is 1.34 Å. There are two 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C12SF10 by Materials Project

C2S(CF)10 crystallizes in the tetragonal P4_12_12 space group. The structure is zero-dimensional and consists of four dimethyl sulfide molecules and forty fluoromethane molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdH10C21O11F15 by Materials Project

NdC3H8O10(C)3(CF)15H2O crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of thirty fluoromethane molecules, six methane molecules, two water molecules, and one NdC3H8O10 cluster. In the NdC3H8O10 cluster, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.71 Å. There are three inequivalent C+1.14+ sites. In the first C+1.14+ site, C+1.14+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C+1.14+ site, C+1.14+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the third C+1.14+ site, C+1.14+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are eight 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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 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. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the sixth 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 seventh 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 eighth 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 ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Nd3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one C+1.14+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Nd3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one C+1.14+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Nd3+ and one C+1.14+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one C+1.14+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one C+1.14+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Nd3+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one C+1.14+ atom. In the tenth O2- site, O2- is bonded in a water-like geometry to one Nd3+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PC18F17 by Materials Project

(C)3(CF)15PF2 crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of four difluorophosphine molecules, sixty fluoromethane molecules, and twelve methane molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BC12ClF10 by Materials Project

(C)2BCl(CF)10 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four chloroborane molecules, forty fluoromethane molecules, and eight methane molecules.

36 MATERIALS SCIENCE↗