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DOE OSTI2020

Materials Data on AgSbH2C2(NF3)2 by Materials Project

AgC2SbH2(NF3)2 crystallizes in the orthorhombic Pnnm space group. The structure is two-dimensional and consists of two AgC2SbH2(NF3)2 sheets oriented in the (0, 0, 1) direction. Ag1+ is bonded to two equivalent N3- and four equivalent F1- atoms to form AgN2F4 octahedra that share corners with four equivalent SbF6 octahedra. The corner-sharing octahedral tilt angles are 45°. Both Ag–N bond lengths are 2.09 Å. All Ag–F bond lengths are 2.82 Å. C3+ is bonded in a linear geometry to one N3- and one H1+ atom. The C–N bond length is 1.16 Å. The C–H bond length is 1.08 Å. Sb3+ is bonded to six F1- atoms to form SbF6 octahedra that share corners with four equivalent AgN2F4 octahedra. The corner-sharing octahedral tilt angles are 45°. All Sb–F bond lengths are 1.93 Å. N3- is bonded in a linear geometry to one Ag1+ and one C3+ atom. H1+ is bonded in a single-bond geometry to one C3+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Ag1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiH6(NF3)2 by Materials Project

SiH6(NF3)2 is Copper structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of four SiH6(NF3)2 clusters. Si4+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.70 Å) and four longer (1.73 Å) Si–F bond length. N2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are a spread of N–H bond distances ranging from 1.04–1.06 Å. There are three 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 1.63 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Si4+ and one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsSe2S(NF3)2 by Materials Project

N2Se2SAsSe2S(NF3)2AsF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four AsF6 clusters, four AsSe2S(NF3)2 clusters, and four N2Se2S clusters. In each AsF6 cluster, As2+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.81 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one As2+ atom. In each AsSe2S(NF3)2 cluster, As2+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.83 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.79 Å. The N–S bond length is 1.57 Å. In the second N5+ site, N5+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.79 Å. The N–S bond length is 1.57 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to one N5+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one N5+ and one F1- atom. The Se–F bond length is 2.70 Å. S2- is bonded in a distorted bent 120 degrees geometry to two N5+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one As2+ and one Se2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In each N2Se2S cluster, there are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.79 Å. The N–S bond length is 1.57 Å. In the second N5+ site, N5+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.79 Å. The N–S bond length is 1.56 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one N5+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one N5+ atom. S2- is bonded in a distorted bent 120 degrees geometry to two N5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KH8W(NF3)2 by Materials Project

KWH8(NF3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with six equivalent WF6 octahedra. The corner-sharing octahedra tilt angles range from 25–35°. There are a spread of K–F bond distances ranging from 2.64–2.74 Å. W3+ is bonded to six F1- atoms to form WF6 octahedra that share corners with six equivalent KF6 octahedra. The corner-sharing octahedra tilt angles range from 25–35°. There are four shorter (2.12 Å) and two longer (2.14 Å) W–F bond lengths. 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 1.67 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.65 Å. 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 3-coordinate geometry to one K1+, one W3+, and one H1+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and one W3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one K1+, one W3+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnH8(NF3)2 by Materials Project

(NH4)2SnF6 crystallizes in the trigonal P-3m1 space group. The structure is zero-dimensional and consists of two ammonium molecules and one tetrafluorostannane;dihydrofluoride molecule.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si(NF3)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 Sn(NF3)2 by Materials Project

N2SnF6 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonia molecules and four tetrafluorostannane;dihydrofluoride molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn(NF3)2 by Materials Project

N2SnF6 is Calaverite-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ammonia molecules and one tetrafluorostannane;dihydrofluoride molecule.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnH8(NF3)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(NF3)2 by Materials Project

N2SiF6 is Calaverite structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four ammonia molecules and two SiF6 clusters. In each SiF6 cluster, Si4+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Si–F bond lengths are 1.71 Å. F1- is bonded in a single-bond geometry to one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiH8(NF3)2 by Materials Project

(NH4)2TiF6 crystallizes in the trigonal P-3m1 space group. The structure is zero-dimensional and consists of two ammonium molecules and one TiF6 cluster. In the TiF6 cluster, Ti4+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Ti–F bond lengths are 1.90 Å. F1- is bonded in a single-bond geometry to one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiH8(NF3)2 by Materials Project

(NH4)2TiF6 is Calaverite structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four ammonium molecules and two TiF6 clusters. In each TiF6 cluster, Ti4+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Ti–F bond lengths are 1.90 Å. F1- is bonded in a single-bond geometry to one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si(NF3)2 by Materials Project

N2SiF6 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonia molecules and four SiF6 clusters. In each SiF6 cluster, Si4+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Si–F bond lengths are 1.71 Å. F1- is bonded in a single-bond geometry to one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pt(NF3)2 by Materials Project

PtF6N2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonia molecules and four PtF6 clusters. In each PtF6 cluster, Pt4+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Pt–F bond lengths are 1.91 Å. F1- is bonded in a single-bond geometry to one Pt4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge(NF3)2 by Materials Project

N2GeF6 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonia molecules and four GeF6 clusters. In each GeF6 cluster, Ge4+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Ge–F bond lengths are 1.83 Å. F1- is bonded in a single-bond geometry to one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V(NF3)2 by Materials Project

VF6N2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonia molecules and four VF6 clusters. In each VF6 cluster, V4+ 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 V4+ atom.

36 MATERIALS SCIENCE↗