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DOE OSTI2020

Materials Data on BeH6(NF2)2 by Materials Project

BeH6(NF2)2 is beta Np structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four BeH6(NF2)2 clusters. Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of Be–F bond distances ranging from 1.56–1.58 Å. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.05 Å) and two longer (1.06 Å) N–H bond length. In the second N2- site, N2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.07 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- and one F1- atom. The H–F bond length is 1.61 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one N2- and one F1- atom. The H–F bond length is 1.58 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Be2+ and one H1+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Be2+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Be2+ atom. In the fourth F1- site, F1- is bonded in a water-like geometry to one Be2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc(NF2)3 by Materials Project

Sc(NF2)3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Sc(NF2)3 ribbons oriented in the (1, 1, 0) direction. Sc3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sc–F bond distances ranging from 1.90–2.34 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a linear geometry to two equivalent F1- atoms. Both N–F bond lengths are 1.82 Å. In the second N1+ site, N1+ is bonded in a single-bond geometry to one F1- atom. The N–F bond length is 1.39 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sc3+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to one Sc3+ and one N1+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Sc3+ and one N1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbH2(NF2)3 by Materials Project

SbH2(NF2)3 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Sb5+ is bonded in a distorted octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.95–2.59 Å. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to two N+0.33- atoms. There is one shorter (1.27 Å) and one longer (1.37 Å) N–N bond length. In the second N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to two N+0.33- and two equivalent F1- atoms. The N–N bond length is 1.43 Å. Both N–F bond lengths are 2.43 Å. In the third N+0.33- site, N+0.33- is bonded in a distorted rectangular see-saw-like geometry to two N+0.33- and two equivalent F1- atoms. Both N–F bond lengths are 2.91 Å. H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.01 Å) and one longer (1.40 Å) H–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+, one N+0.33-, and one H1+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to one Sb5+ and one N+0.33- atom. In the third F1- site, F1- is bonded in a distorted L-shaped geometry to one Sb5+ and two equivalent H1+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NF2 by Materials Project

NF2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of four difluoroamine molecules. N is bonded in a water-like geometry to two equivalent F atoms. There is one shorter (1.38 Å) and one longer (1.39 Å) N–F bond length. F is bonded in a single-bond geometry to one N atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th(NF2)4 by Materials Project

ThF4N2(NF2)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of four difluoroamine molecules; two nitrogen molecules; and one ThF4 ribbon oriented in the (1, 0, 0) direction. In the ThF4 ribbon, Th4+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Th–F bond distances ranging from 2.10–2.44 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Th4+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Th4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Th4+ atom. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Th4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiH12(NF2)4 by Materials Project

TiF6(N2H6F)2 crystallizes in the orthorhombic Pccn space group. The structure is two-dimensional and consists of four TiF6 clusters and two N2H6F sheets oriented in the (0, 0, 1) direction. In each TiF6 cluster, Ti4+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.88 Å) and four longer (1.90 Å) Ti–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Ti4+ atom. In each N2H6F sheet, there are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are a spread of N–H bond distances ranging from 1.05–1.07 Å. In the second N2- site, N2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.05 Å) and two longer (1.06 Å) N–H bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- and one F1- atom. The H–F bond length is 1.66 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to one N2- and one F1- atom. The H–F bond length is 1.55 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one N2- and one F1- atom. The H–F bond length is 1.62 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to one N2- and one F1- atom. The H–F bond length is 1.62 Å. F1- is bonded in a 4-coordinate geometry to four H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BeH8(NF2)2 by Materials Project

(NH4)2BeF4 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of sixteen ammonium molecules and eight BeF4 clusters. In each BeF4 cluster, Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of Be–F bond distances ranging from 1.56–1.59 Å. There are four 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 single-bond geometry to one Be2+ 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 BeH8(NF2)2 by Materials Project

(NH4)2BeF4 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four ammonium molecules and four BeNH4F4 clusters. In each BeNH4F4 cluster, Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There is two shorter (1.56 Å) and two longer (1.57 Å) Be–F bond length. N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.02–1.06 Å. There are three 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 distorted single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.59 Å. In the third 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 bent 120 degrees geometry to one Be2+ and one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiH6(NF2)2 by Materials Project

Si(NH3)2F4 is alpha Po structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Si(NH3)2F4 clusters. Si4+ is bonded in an octahedral geometry to two equivalent N3- and four F1- atoms. Both Si–N bond lengths are 1.92 Å. There is two shorter (1.70 Å) and two longer (1.72 Å) Si–F bond length. N3- is bonded in a distorted trigonal non-coplanar geometry to one Si4+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three 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- atom. In the third H1+ site, 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 Si4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom.

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DOE OSTI2020

Materials Data on BeH8(NF2)2 by Materials Project

(NH4)2BeF4 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four ammonium molecules and four BeNH4F4 clusters. In each BeNH4F4 cluster, Be2+ is bonded in a tetrahedral geometry to one N3- and three F1- atoms. The Be–N bond length is 1.77 Å. There is two shorter (1.55 Å) and one longer (1.60 Å) Be–F bond length. N3- is bonded in a distorted tetrahedral geometry to one Be2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.02 Å) and one longer (1.34 Å) H–F bond length. 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. 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 linear geometry to one Be2+ and one H1+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScH8(NF2)3 by Materials Project

ScNF6(NH4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonium molecules and one ScNF6 framework. In the ScNF6 framework, Sc3+ is bonded to six F1- atoms to form ScF6 octahedra that share corners with six equivalent NF6 octahedra. The corner-sharing octahedra tilt angles range from 28–35°. There are two shorter (2.03 Å) and four longer (2.04 Å) Sc–F bond lengths. N+1.67- is bonded to six F1- atoms to form NF6 octahedra that share corners with six equivalent ScF6 octahedra. The corner-sharing octahedra tilt angles range from 28–35°. There are a spread of N–F bond distances ranging from 2.73–2.85 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Sc3+ and one N+1.67- atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Sc3+ and one N+1.67- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sc3+ and one N+1.67- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BH5(NF2)2 by Materials Project

BF4NH3NH2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight ammonia molecules, eight ammonia molecules, and eight BF4 clusters. In each BF4 cluster, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.41–1.43 Å. There are four 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 single-bond geometry to one B3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GeH12(NF2)4 by Materials Project

(NH)2(NH4)2GeH2F8 crystallizes in the orthorhombic Pccn space group. The structure is zero-dimensional and consists of eight ammonia molecules, eight ammonium molecules, and four GeH2F8 clusters. In each GeH2F8 cluster, Ge4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ge–F bond distances ranging from 1.80–1.91 Å. H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (0.99 Å) and one longer (1.46 Å) H–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ge4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ge4+ atom. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to one Ge4+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one H1+ atom.

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Materials Data on LiBeH5(NF2)2 by Materials Project

LiBeF4NH2NH3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of four ammonia molecules, four ammonia molecules, and one LiBeF4 framework. In the LiBeF4 framework, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four equivalent BeF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.86–1.91 Å. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four equivalent LiF4 tetrahedra. There are a spread of Be–F bond distances ranging from 1.55–1.59 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Be2+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Be2+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Be2+ atom. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Be2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on GaH7(NF2)2 by Materials Project

GaNH3F4NH4 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of four ammonium molecules and two GaNH3F4 ribbons oriented in the (0, 0, 1) direction. In each GaNH3F4 ribbon, there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to two equivalent N3- and four F1- atoms to form corner-sharing GaN2F4 octahedra. The corner-sharing octahedral tilt angles are 38°. Both Ga–N bond lengths are 2.05 Å. There is two shorter (1.89 Å) and two longer (2.04 Å) Ga–F bond length. In the second Ga3+ site, Ga3+ is bonded to six F1- atoms to form corner-sharing GaF6 octahedra. The corner-sharing octahedral tilt angles are 38°. There is four shorter (1.93 Å) and two longer (1.97 Å) Ga–F bond length. N3- is bonded in a distorted trigonal non-coplanar geometry to one Ga3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are two 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- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ga3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Ga3+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(NF2)2 by Materials Project

ZnN2F4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of four monofluoroamine molecules and two ZnF2 sheets oriented in the (0, 0, 1) direction. In each ZnF2 sheet, Zn2+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Zn–F bond lengths are 1.97 Å. F1- is bonded in a linear geometry to two equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc(NF2)3 by Materials Project

ScNF6N2 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 ScNF6 framework. In the ScNF6 framework, Sc3+ is bonded to six equivalent F1- atoms to form ScF6 octahedra that share corners with six equivalent NF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–F bond lengths are 2.07 Å. N1+ is bonded to six equivalent F1- atoms to form NF6 octahedra that share corners with six equivalent ScF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All N–F bond lengths are 1.84 Å. F1- is bonded in a linear geometry to one Sc3+ and one N1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu(NF2)2 by Materials Project

CuF4N2 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 1.80–2.24 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Cu2+ atom.

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