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DOE OSTI2020

Materials Data on ZnAs2C6S12N12(OF2)6 by Materials Project

ZnC6S12(N2O)6(AsF6)2 crystallizes in the trigonal P-3 space group. The structure is zero-dimensional and consists of two AsF6 clusters and one ZnC6S12(N2O)6 cluster. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. All As–F bond lengths are 1.78 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the ZnC6S12(N2O)6 cluster, Zn2+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Zn–O bond lengths are 2.12 Å. C4+ is bonded in a distorted single-bond geometry to one N1+ and one O2- atom. The C–N bond length is 1.35 Å. The C–O bond length is 1.25 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a water-like geometry to two S2- atoms. There is one shorter (1.59 Å) and one longer (1.62 Å) N–S bond length. In the second N1+ site, N1+ is bonded in a distorted bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.59 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two N1+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one N1+ atom. O2- is bonded in a 2-coordinate geometry to one Zn2+ and one C4+ atom.

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Materials Data on LiAsH6(OF2)3 by Materials Project

Li(H2O)3AsF6 crystallizes in the hexagonal P6_3mc space group. The structure is one-dimensional and consists of two AsF6 clusters and one Li(H2O)3 ribbon oriented in the (0, 0, 1) direction. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There is three shorter (1.77 Å) and three longer (1.78 Å) As–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the Li(H2O)3 ribbon, Li1+ is bonded to six equivalent O2- atoms to form face-sharing LiO6 octahedra. There are three shorter (2.14 Å) and three longer (2.15 Å) Li–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted water-like geometry to two equivalent Li1+ and two equivalent H1+ atoms.

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Materials Data on CdAs2S18N12(OF2)6 by Materials Project

CdS18(N2O)6(AsF6)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two AsF6 clusters and one CdS18(N2O)6 cluster. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There is five shorter (1.78 Å) and one longer (1.79 Å) As–F bond length. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the CdS18(N2O)6 cluster, Cd2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.33 Å) and two longer (2.34 Å) Cd–O bond lengths. There are six inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.61 Å) N–S bond length. In the second N4+ site, N4+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.61 Å) N–S bond length. In the third N4+ site, N4+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.63 Å) N–S bond length. In the fourth N4+ site, N4+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.61 Å) N–S bond length. In the fifth N4+ site, N4+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.62 Å) N–S bond length. In the sixth N4+ site, N4+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.62 Å) N–S bond length. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one N4+ and one O2- atom. The S–O bond length is 1.51 Å. In the second S2- site, S2- is bonded in a distorted water-like geometry to two N4+ atoms. In the third S2- site, S2- is bonded in a single-bond geometry to one N4+ atom. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one N4+ atom. In the fifth S2- site, S2- is bonded in a water-like geometry to two N4+ atoms. In the sixth S2- site, S2- is bonded in a distorted water-like geometry to two N4+ atoms. In the seventh S2- site, S2- is bonded in a distorted water-like geometry to one N4+ and one O2- atom. The S–O bond length is 1.50 Å. In the eighth S2- site, S2- is bonded in a distorted single-bond geometry to one N4+ atom. In the ninth S2- site, S2- is bonded in a distorted water-like geometry to one N4+ and one O2- atom. The S–O bond length is 1.51 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one S2- atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cd2+ and one S2- atom.

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Materials Data on BCl(OF2)2 by Materials Project

BF4ClO2 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four hypochlorous acid;hydrate molecules and four BF4 clusters. In each BF4 cluster, B is bonded in a tetrahedral geometry to four F atoms. There are a spread of B–F bond distances ranging from 1.39–1.45 Å. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one B atom. In the second F site, F is bonded in a single-bond geometry to one B atom. In the third F site, F is bonded in a single-bond geometry to one B atom. In the fourth F site, F is bonded in a single-bond geometry to one B atom.

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Materials Data on Sb2RuC6(OF2)6 by Materials Project

Ru(CO)6(SbF6)2 crystallizes in the tetragonal P4/mnc space group. The structure is zero-dimensional and consists of twelve formaldehyde molecules, two ruthenium molecules, and four SbF6 clusters. In each SbF6 cluster, Sb3- is bonded in an octahedral geometry to six F1- atoms. All Sb–F bond lengths are 1.92 Å. 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 single-bond geometry to one Sb3- atom.

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Materials Data on K2Ta2(OF2)3 by Materials Project

K2Ta2O3F6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.92–3.10 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.75–2.99 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to three O2- and three F1- atoms to form corner-sharing TaO3F3 octahedra. The corner-sharing octahedra tilt angles range from 8–28°. There is two shorter (1.92 Å) and one longer (1.93 Å) Ta–O bond length. There are one shorter (2.00 Å) and two longer (2.01 Å) Ta–F bond lengths. In the second Ta5+ site, Ta5+ is bonded to three O2- and three F1- atoms to form corner-sharing TaO3F3 octahedra. The corner-sharing octahedra tilt angles range from 8–28°. All Ta–O bond lengths are 1.93 Å. There are two shorter (1.99 Å) and one longer (2.01 Å) Ta–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Ta5+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three K1+ and one Ta5+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Ta5+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three K1+ and one Ta5+ atom.

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Materials Data on ReN(OF2)3 by Materials Project

ReOF6NO2 is alpha Pu-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight hydroxylamine, n-hydroxy- molecules and eight ReOF6 clusters. In each ReOF6 cluster, Re7+ is bonded in a pentagonal bipyramidal geometry to one O2- and six F1- atoms. The Re–O bond length is 1.71 Å. There are a spread of Re–F bond distances ranging from 1.92–1.97 Å. O2- is bonded in a single-bond geometry to one Re7+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Re7+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom.

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Materials Data on Sb2OsC6(OF2)6 by Materials Project

Os(CO)6(SbF6)2 is Fluorite structured and crystallizes in the tetragonal P4/mnc space group. The structure is zero-dimensional and consists of two Os(CO)6 clusters and four SbF6 clusters. In each Os(CO)6 cluster, Os2- is bonded in an octahedral geometry to six C4+ atoms. There are two shorter (2.01 Å) and four longer (2.02 Å) Os–C bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted single-bond geometry to one Os2- and one O2- atom. The C–O bond length is 1.14 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.14 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In each SbF6 cluster, Sb1+ is bonded in an octahedral geometry to six F1- atoms. All Sb–F bond lengths are 1.92 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb1+ atom.

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Materials Data on GaH12N3(OF2)3 by Materials Project

GaN2H8(OF3)2GaN4H16(O2F3)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one GaN2H8(OF3)2 ribbon oriented in the (0, 1, 0) direction and one GaN4H16(O2F3)2 ribbon oriented in the (-1, 1, 0) direction. In the GaN2H8(OF3)2 ribbon, Ga3+ is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.93 Å) and two longer (1.94 Å) Ga–F bond length. N1- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There are a spread of N–H bond distances ranging from 1.03–1.07 Å. The N–O bond length is 1.41 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to one N1- and one F1- atom. The H–F bond length is 1.55 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.04 Å. The H–F bond length is 1.42 Å. O2- is bonded in a distorted water-like geometry to one N1- and one H1+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Ga3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one H1+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Ga3+ and one H1+ atom. In the GaN4H16(O2F3)2 ribbon, Ga3+ is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.92 Å) and two longer (1.95 Å) Ga–F bond length. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There are a spread of N–H bond distances ranging from 1.03–1.05 Å. The N–O bond length is 1.41 Å. In the second N1- site, N1- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There are a spread of N–H bond distances ranging from 1.04–1.06 Å. The N–O bond length is 1.42 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.59 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N1- and one F1- atom. The H–F bond length is 1.66 Å. In the eighth H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.56 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one N1- and one H1+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one N1- and one H1+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to one Ga3+ and one H1+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Ga3+ and one H1+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Ga3+ and one H1+ atom.

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Materials Data on BCl(OF2)2 by Materials Project

BF4ClO2 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four hypochlorous acid;hydrate molecules and four BF4 clusters. In each BF4 cluster, B is bonded in a tetrahedral geometry to four F atoms. There are a spread of B–F bond distances ranging from 1.40–1.47 Å. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one B atom. In the second F site, F is bonded in a single-bond geometry to one B atom. In the third F site, F is bonded in a single-bond geometry to one B atom. In the fourth F site, F is bonded in a single-bond geometry to one B atom.

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Materials Data on NpMn(OF2)3 by Materials Project

NpMn2O5F8NpOF4 crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of two NpMn2O5F8 clusters and two NpOF4 clusters. In each NpMn2O5F8 cluster, Np5+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The Np–O bond length is 1.80 Å. There are four shorter (2.03 Å) and two longer (2.51 Å) Np–F bond lengths. Mn7+ is bonded in a tetrahedral geometry to two O2- and two F1- atoms. There is one shorter (1.59 Å) and one longer (1.60 Å) Mn–O bond length. Both Mn–F bond lengths are 1.80 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Np5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Mn7+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Np5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Np5+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Np5+ and one Mn7+ atom. In each NpOF4 cluster, Np5+ is bonded in a distorted square pyramidal geometry to one O2- and four F1- atoms. The Np–O bond length is 1.83 Å. There are two shorter (2.03 Å) and two longer (2.04 Å) Np–F bond lengths. O2- is bonded in a single-bond geometry to one Np5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Np5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Np5+ atom.

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Materials Data on Li4V3(OF2)4 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

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Materials Data on Mn3(OF2)2 by Materials Project

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Materials Data on Mn3(OF2)2 by Materials Project

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Materials Data on Co3(OF2)2 by Materials Project

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Materials Data on Rb2Mo(OF2)2 by Materials Project

Rb2MoO2F4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to four equivalent O2- and eight F1- atoms. There are two shorter (3.00 Å) and two longer (3.17 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 2.99–3.34 Å. In the second Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to four equivalent O2- and seven F1- atoms. There are two shorter (3.05 Å) and two longer (3.23 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 2.91–3.22 Å. Mo6+ is bonded in an octahedral geometry to two equivalent O2- and four F1- atoms. Both Mo–O bond lengths are 1.75 Å. There are a spread of Mo–F bond distances ranging from 1.94–2.09 Å. O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Mo6+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to four Rb1+ and one Mo6+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four Rb1+ and one Mo6+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom.

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Materials Data on LiV3(OF2)4 by Materials Project

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Materials Data on Mn3(OF2)2 by Materials Project

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