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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 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 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 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 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 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni(NF2)2 by Materials Project

NiF4N2 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of four ammonia molecules and two NiF4 sheets oriented in the (0, 0, 1) direction. In each NiF4 sheet, Ni2+ is bonded to six F1- atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.83 Å) and four longer (1.90 Å) Ni–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Ni2+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Ni2+ 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 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 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 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↗
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.

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 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 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 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 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 MnN2F5 by Materials Project

(MnF3)2N2(NF2)2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four ammonia molecules; four difluoroamine molecules; and two MnF3 ribbons oriented in the (0, 1, 0) direction. In each MnF3 ribbon, Mn3+ is bonded in a distorted square co-planar geometry to four F1- atoms. There is two shorter (1.80 Å) and two longer (1.93 Å) Mn–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Mn3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Mn3+ atoms.

36 MATERIALS SCIENCE↗