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DOE OSTI2020

Materials Data on K2MoH(OF2)2 by Materials Project

K2MoH(OF2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to two equivalent O2- and ten F1- atoms. There are one shorter (2.96 Å) and one longer (3.22 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.83–3.37 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to two equivalent H1+, two O2-, and four F1- atoms. Both K–H bond lengths are 3.02 Å. There are one shorter (2.70 Å) and one longer (2.81 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.62–2.78 Å. Mo5+ is bonded in a distorted octahedral geometry to two O2- and four F1- atoms. There is one shorter (1.74 Å) and one longer (1.75 Å) Mo–O bond length. There are a spread of Mo–F bond distances ranging from 1.97–2.11 Å. H1+ is bonded in a water-like geometry to two equivalent K1+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Mo5+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to five K1+ and one Mo5+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Mo5+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Mo5+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Mo5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2V(OF2)2 by Materials Project

Rb2V(OF2)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb is bonded in a 12-coordinate geometry to four O and eight F atoms. There are two shorter (3.19 Å) and two longer (3.28 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 3.00–3.39 Å. V is bonded in an octahedral geometry to two O and four F atoms. There is one shorter (1.68 Å) and one longer (1.97 Å) V–O bond length. There is two shorter (1.87 Å) and two longer (1.90 Å) V–F bond length. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to four equivalent Rb and one V atom. In the second O site, O is bonded in a single-bond geometry to four equivalent Rb and one V atom. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to four equivalent Rb and one V atom. In the second F site, F is bonded in a distorted single-bond geometry to four equivalent Rb and one V atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KAs(OF2)2 by Materials Project

KAs(OF2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to four equivalent O and four F atoms. There are two shorter (2.89 Å) and two longer (3.27 Å) K–O bond lengths. There are two shorter (2.85 Å) and two longer (2.93 Å) K–F bond lengths. As is bonded in an octahedral geometry to two equivalent O and four F atoms. Both As–O bond lengths are 1.80 Å. There is two shorter (1.80 Å) and two longer (1.81 Å) As–F bond length. O is bonded in a distorted single-bond geometry to two equivalent K and one As atom. There are two inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to one K and one As atom. In the second F site, F is bonded in a distorted single-bond geometry to one K and one As atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UMn(OF2)3 by Materials Project

UMn(OF2)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent U5+ sites. In the first U5+ site, U5+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The U–O bond length is 1.81 Å. There are a spread of U–F bond distances ranging from 2.04–2.32 Å. In the second U5+ site, U5+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The U–O bond length is 1.81 Å. There are a spread of U–F bond distances ranging from 2.04–2.32 Å. Mn7+ is bonded in an octahedral geometry to two O2- and four F1- atoms. There is one shorter (1.68 Å) and one longer (1.69 Å) Mn–O bond length. There is two shorter (1.93 Å) and two longer (1.95 Å) Mn–F bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one U5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one U5+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one U5+ and one Mn7+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one U5+ and one Mn7+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one U5+ and one Mn7+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one U5+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one U5+ and one Mn7+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3(OF2)2 by Materials Project

Mn3(OF2)2 is Hydrophilite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. Both Mn–O bond lengths are 1.95 Å. There are a spread of Mn–F bond distances ranging from 2.09–2.23 Å. In the second Mn+2.67+ site, Mn+2.67+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. Both Mn–O bond lengths are 1.96 Å. There are two shorter (1.99 Å) and two longer (2.15 Å) Mn–F bond lengths. In the third Mn+2.67+ site, Mn+2.67+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There is one shorter (1.96 Å) and one longer (1.97 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.04–2.15 Å. In the fourth Mn+2.67+ site, Mn+2.67+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. Both Mn–O bond lengths are 2.19 Å. There are two shorter (2.11 Å) and two longer (2.21 Å) Mn–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.67+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.67+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.67+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.67+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UNi(OF2)3 by Materials Project

UNi(OF2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. U is bonded in a 1-coordinate geometry to one O and eight F atoms. The U–O bond length is 1.84 Å. There are a spread of U–F bond distances ranging from 2.16–2.60 Å. Ni is bonded in an octahedral geometry to two equivalent O and four F atoms. Both Ni–O bond lengths are 1.95 Å. There are two shorter (2.03 Å) and two longer (2.04 Å) Ni–F bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ni atom. In the second O site, O is bonded in a single-bond geometry to one U atom. There are three inequivalent F sites. In the first F site, F is bonded in a distorted bent 150 degrees geometry to one U and one Ni atom. In the second F site, F is bonded in a distorted bent 120 degrees geometry to one U and one Ni atom. In the third F site, F is bonded in a distorted bent 120 degrees geometry to two equivalent U atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2VH2(OF2)2 by Materials Project

Cs2VH2(OF2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to two equivalent H1+, four equivalent O2-, and eight F1- atoms. Both Cs–H bond lengths are 3.33 Å. There are two shorter (3.28 Å) and two longer (3.53 Å) Cs–O bond lengths. There are a spread of Cs–F bond distances ranging from 3.18–3.52 Å. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two equivalent F1- atoms. Both Cs–F bond lengths are 2.93 Å. V4+ is bonded in a distorted octahedral geometry to two O2- and four F1- atoms. There is one shorter (1.67 Å) and one longer (2.31 Å) V–O bond length. There is two shorter (1.95 Å) and two longer (1.98 Å) V–F bond length. H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four equivalent Cs1+ and one V4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one V4+ and two equivalent H1+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+ and one V4+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one V4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAl(OF2)2 by Materials Project

CaAl(OF2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to two equivalent O and six F atoms. There are one shorter (2.53 Å) and one longer (2.57 Å) Ca–O bond lengths. There are a spread of Ca–F bond distances ranging from 2.29–2.66 Å. Al is bonded to two equivalent O and four F atoms to form distorted edge-sharing AlO2F4 octahedra. There is one shorter (1.98 Å) and one longer (2.00 Å) Al–O bond length. There are a spread of Al–F bond distances ranging from 1.73–1.85 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Ca atoms. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one O atom. The O–O bond length is 1.46 Å. There are four inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Ca and one Al atom. In the second F site, F is bonded in a distorted bent 150 degrees geometry to one Ca and one Al atom. In the third F site, F is bonded in a 2-coordinate geometry to two equivalent Ca and one Al atom. In the fourth F site, F is bonded in a distorted trigonal planar geometry to two equivalent Ca and one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFe5(OF2)4 by Materials Project

LiFe5(OF2)4 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with eight equivalent FeO2F4 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are two shorter (2.00 Å) and four longer (2.03 Å) Li–F bond lengths. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO4F2 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. Both Fe–O bond lengths are 1.93 Å. There are two shorter (2.00 Å) and two longer (2.09 Å) Fe–F bond lengths. In the second Fe3+ site, Fe3+ is bonded to four equivalent O2- and two equivalent F1- atoms to form a mixture of edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. All Fe–O bond lengths are 2.01 Å. Both Fe–F bond lengths are 2.11 Å. In the third Fe3+ site, Fe3+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent FeO2F4 octahedra, and edges with two FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. Both Fe–O bond lengths are 1.93 Å. There are two shorter (2.05 Å) and two longer (2.06 Å) Fe–F bond lengths. O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe3+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSb(OF2)2 by Materials Project

NaSb(OF2)2 is Upper Bainite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Na is bonded to two O and four F atoms to form NaO2F4 octahedra that share corners with six equivalent SbO2F4 octahedra. The corner-sharing octahedra tilt angles range from 41–56°. There are one shorter (2.59 Å) and one longer (2.66 Å) Na–O bond lengths. There are a spread of Na–F bond distances ranging from 2.31–2.37 Å. Sb is bonded to two O and four F atoms to form SbO2F4 octahedra that share corners with six equivalent NaO2F4 octahedra. The corner-sharing octahedra tilt angles range from 41–56°. There is one shorter (1.97 Å) and one longer (1.98 Å) Sb–O bond length. There are a spread of Sb–F bond distances ranging from 1.93–1.96 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Na and one Sb atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Na and one Sb atom. There are four inequivalent F sites. In the first F site, F is bonded in a distorted bent 120 degrees geometry to one Na and one Sb atom. In the second F site, F is bonded in a bent 150 degrees geometry to one Na and one Sb atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Na and one Sb atom. In the fourth F site, F is bonded in a distorted bent 120 degrees geometry to one Na and one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3(OF2)2 by Materials Project

Fe3(OF2)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There is one shorter (1.89 Å) and one longer (1.91 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.05–2.10 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. Both Fe–O bond lengths are 2.02 Å. There are two shorter (2.06 Å) and two longer (2.20 Å) Fe–F bond lengths. In the third Fe+2.67+ site, Fe+2.67+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. Both Fe–O bond lengths are 2.00 Å. There are a spread of Fe–F bond distances ranging from 2.08–2.14 Å. In the fourth Fe+2.67+ site, Fe+2.67+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There is one shorter (1.84 Å) and one longer (1.88 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.03–2.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.67+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.67+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.67+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.67+ atoms. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.67+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NpNi(OF2)3 by Materials Project

NpNi(OF2)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Np sites. In the first Np site, Np is bonded in a 7-coordinate geometry to one O and six F atoms. The Np–O bond length is 1.81 Å. There are a spread of Np–F bond distances ranging from 2.06–2.18 Å. In the second Np site, Np is bonded in a 7-coordinate geometry to one O and six F atoms. The Np–O bond length is 1.81 Å. There are two shorter (2.06 Å) and four longer (2.18 Å) Np–F bond lengths. Ni is bonded in an octahedral geometry to two O and four F atoms. Both Ni–O bond lengths are 1.85 Å. There are a spread of Ni–F bond distances ranging from 2.09–2.11 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ni atom. In the second O site, O is bonded in a single-bond geometry to one Ni atom. In the third O site, O is bonded in a single-bond geometry to one Np atom. In the fourth O site, O is bonded in a single-bond geometry to one Np atom. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Np atom. In the second F site, F is bonded in a bent 150 degrees geometry to one Np and one Ni atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Np and one Ni atom. In the fourth F site, F is bonded in a single-bond geometry to one Np atom. In the fifth F site, F is bonded in a bent 150 degrees geometry to one Np and one Ni atom. In the sixth F site, F is bonded in a bent 150 degrees geometry to one Np and one Ni atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrAl(OF2)2 by Materials Project

SrAl(OF2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr is bonded in a 9-coordinate geometry to two equivalent O and seven F atoms. There are one shorter (2.76 Å) and one longer (2.84 Å) Sr–O bond lengths. There are a spread of Sr–F bond distances ranging from 2.46–2.70 Å. Al is bonded to two equivalent O and four F atoms to form edge-sharing AlO2F4 octahedra. There is one shorter (1.95 Å) and one longer (1.98 Å) Al–O bond length. There are a spread of Al–F bond distances ranging from 1.75–1.82 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent Al atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Sr atoms. There are four inequivalent F sites. In the first F site, F is bonded in a 1-coordinate geometry to two equivalent Sr and one Al atom. In the second F site, F is bonded in a distorted bent 150 degrees geometry to one Sr and one Al atom. In the third F site, F is bonded in a 1-coordinate geometry to two equivalent Sr and one Al atom. In the fourth F site, F is bonded in a 1-coordinate geometry to two equivalent Sr and one Al atom.

36 MATERIALS SCIENCE↗
NASA NTRS1972

Stability evaluation of a rocket engine for gaseous oxygen difluoride (OF2) and gaseous diborane (B2H6) propellants

Results of an experimental evaluation of the dynamic stability of a candidate combustor for the space storable propellants gaseous OF2/B2H6 show that the combustor is unstable without supplementary damping. A computer analysis indicated that the uninhibited engine could be unstable. The experiments, conducted with O2/C2H4 substitute propellants and with 70-30 FLOX/B2H6 (OF2 simulated with FLOX), show that the uninhibited combustor has a low stability margin to starting transient perturbations, but that is relatively insensitive to bomb disturbances. Damping cavities are shown to provide stability.

Clayton, R. M.↗
DOE OSTI2020

Materials Data on BrN(OF2)2 by Materials Project

NOOBrF4 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four nitroxyl molecules and four OBrF4 clusters. In each OBrF4 cluster, O2- is bonded in a single-bond geometry to one Br5+ atom. The O–Br bond length is 1.60 Å. Br5+ is bonded in a square pyramidal geometry to one O2- and four F1- atoms. There is two shorter (1.93 Å) and two longer (1.97 Å) Br–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BN(OF2)2 by Materials Project

NO2BF4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydroxylamine, n-hydroxy- molecules and four BF4 clusters. In each BF4 cluster, B3+ is bonded in a tetrahedral geometry to four F1- atoms. All B–F bond lengths are 1.42 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 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.

36 MATERIALS SCIENCE↗