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At least 37 records · Page 2
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DOE OSTI2020

Materials Data on Al(NF2)3 by Materials Project

AlNF6N2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight ammonia molecules and one AlNF6 framework. In the AlNF6 framework, Al3+ is bonded to six equivalent F1- atoms to form AlF6 octahedra that share corners with six equivalent NF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Al–F bond lengths are 1.86 Å. N1+ is bonded to six equivalent F1- atoms to form NF6 octahedra that share corners with six equivalent AlF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All N–F bond lengths are 1.92 Å. F1- is bonded in a linear geometry to one Al3+ and one N1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH2(NF2)2 by Materials Project

CuF4(NH)2 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of eight ammonia molecules and two CuF4 sheets oriented in the (0, 1, 0) direction. In each CuF4 sheet, Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–F bond distances ranging from 1.79–2.34 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn(NF2)4 by Materials Project

SnF6(FN2)2 crystallizes in the orthorhombic Pccn space group. The structure is zero-dimensional and consists of four tetrafluorostannane;dihydrofluoride molecules and eight FN2 clusters. In each FN2 cluster, there are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 150 degrees geometry to one N1+ and one F1- atom. The N–N bond length is 1.11 Å. The N–F bond length is 1.94 Å. In the second N1+ site, N1+ is bonded in a single-bond geometry to one N1+ atom. F1- is bonded in a single-bond geometry to one N1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Be(NF2)2 by Materials Project

(BeNF4)2(BeNF3)2N2(NF)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four ammonia molecules, four monofluoroamine molecules, four BeNF3 clusters, and four BeNF4 clusters. In each BeNF3 cluster, Be2+ is bonded in a distorted linear geometry to three F1- atoms. There are a spread of Be–F bond distances ranging from 1.38–2.42 Å. N1+ is bonded in a single-bond geometry to one F1- atom. The N–F bond length is 1.36 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Be2+ and one N1+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom. In each BeNF4 cluster, Be2+ is bonded in a distorted trigonal non-coplanar geometry to three F1- atoms. There are a spread of Be–F bond distances ranging from 1.41–1.76 Å. N1+ is bonded in a water-like geometry to two F1- atoms. There is one shorter (1.33 Å) and one longer (1.51 Å) N–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one N1+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to one Be2+ and one N1+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoP2H18(NF2)6 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Fe(NF2)6 by Materials Project

(TaF6)2FeN6 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of four FeN6 clusters and eight TaF6 clusters. In each FeN6 cluster, Fe3+ is bonded in an octahedral geometry to six equivalent N+0.17- atoms. All Fe–N bond lengths are 2.01 Å. N+0.17- is bonded in a single-bond geometry to one Fe3+ atom. In each TaF6 cluster, Ta5+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Ta–F bond lengths are 1.92 Å. F1- is bonded in a single-bond geometry to one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc(NF2)3 by Materials Project

(ScNF5)2(N2)2F2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two ammonia molecules, one hydrofluoric acid molecule, and one ScNF5 cluster. In the ScNF5 cluster, Sc3+ is bonded in a 2-coordinate geometry to three F1- atoms. There are a spread of Sc–F bond distances ranging from 1.15–2.64 Å. N1+ is bonded in a water-like geometry to two F1- atoms. There is one shorter (1.37 Å) and one longer (1.56 Å) N–F bond length. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Sc3+ and one F1- atom. The F–F bond length is 1.75 Å. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one N1+ and one F1- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one N1+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sc3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sc3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V(NF2)3 by Materials Project

(VF6)2(N2)3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of twelve ammonia molecules and four VF6 clusters. In each VF6 cluster, V5+ is bonded in an octahedral geometry to six equivalent F1- atoms. All V–F bond lengths are 1.82 Å. F1- is bonded in a single-bond geometry to one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BeH8(NF2)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Ni(NF2)6 by Materials Project

(TaF6)2NiN6 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of four nickel ammine bromide molecules and eight TaF6 clusters. In each TaF6 cluster, Ta5+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Ta–F bond lengths are 1.92 Å. F1- is bonded in a single-bond geometry to one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlH12(NF2)3 by Materials Project

(NH4)3AlF6 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Aea2 space group. The structure is zero-dimensional and consists of twelve ammonium molecules and four AlF6 clusters. In each AlF6 cluster, Al3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.82–1.84 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Be(NF2)2 by Materials Project

BeF2(NF)2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four beryllium fluoride molecules and eight monofluoroamine molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe(NF2)3 by Materials Project

FeF3(NF)3 is alpha bismuth trifluoride structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one ferric fluoride molecule and three monofluoroamine molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(NF2)4 by Materials Project

UF6N2(NF)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight ammonia molecules, eight monofluoroamine molecules, and four uranium hexafluoride molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InH12(NF2)3 by Materials Project

(NH4)3InF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonium molecules, two InF6 clusters, and two InH8(NF3)2 clusters. In each InF6 cluster, In3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of In–F bond distances ranging from 2.10–2.14 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one In3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one In3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one In3+ atom. In each InH8(NF3)2 cluster, In3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of In–F bond distances ranging from 2.08–2.15 Å. N3- is bonded in a tetrahedral geometry to four H1+ atoms. There is two shorter (1.04 Å) and two longer (1.05 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second 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 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- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one In3+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one In3+ and one H1+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on W(NF2)3 by Materials Project

(WF6)2(N2)3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of twelve ammonia molecules and four tungsten hexafluoride molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si(NF2)2 by Materials Project

N2SiF4 is Cyanogen Chloride-derived structured and crystallizes in the orthorhombic Immm space group. The structure is zero-dimensional and consists of twelve ammonia molecules and six silane, tetrafluoro- molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe(NF2)3 by Materials Project

FeNF6N2 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight ammonia molecules and one FeNF6 framework. In the FeNF6 framework, Fe3+ is bonded to six equivalent F1- atoms to form FeF6 octahedra that share corners with six equivalent NF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–F bond lengths are 1.99 Å. N1+ is bonded to six equivalent F1- atoms to form NF6 octahedra that share corners with six equivalent FeF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All N–F bond lengths are 1.87 Å. F1- is bonded in a linear geometry to one Fe3+ and one N1+ atom.

36 MATERIALS SCIENCE↗