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DOE OSTI2020

Materials Data on AsF3 by Materials Project

AsF3 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four trifluoroarsine molecules. As3+ is bonded in a distorted T-shaped geometry to three F1- atoms. There is one shorter (1.77 Å) and two longer (1.78 Å) As–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As3+ atom.

36 MATERIALS SCIENCE↗

NASA NTRS2003

ASF3

This reporting period marked a change in the funding configuration from a combination of a grant and a contract from two different National Aeronautics and Space Administration (NASA) sections to one single contract. One year of this reporting was under the grant/kontract configuration with the changeover occurring on 1 April 2003. Much of the work duties remained the same with some exception, notably the removal of the RADARSAT Geophysical Processor System and the removal of the commercialization line item from the contract. We chose this reporting period as a transition from the previous reporting period of 1 April to 31 March, to the current reporting period of 18 November to 17 November. The Alaska Synthetic Aperture Facility s (ASF) mission has been updated to carry us forward into the future congruent with our changed relationship with NASA. ASF will continue to evolve, and NASA will remain our primary customer. To compliment our new mission, we have a new name, the Alaska Satellite Facility (ASF), deeply rooted in the University environment and focused on satellite data products, services, and science support. We have the opportunity to reshape and rebuild ASF; we will continue to honor our heritage and Serve the science community. Our long-term goals include the commitment to continued first-rate service to our user community. This report contains input from ASF as a whole on the three major components of the NASA Contract, namely tasks devoted to the Distributed Active Archive Center (DAAC), the Receiving Ground Station (RGS), and the National Oceanics and Atmospherics Administration (NOAA).

LaBelle-Hamer, Nettie↗

DOE OSTI2020

Materials Data on As(IF3)2 by Materials Project

F(AsF3)(IF1)2 is Cubane-derived structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of eight iodine monofluoride molecules and four F(AsF3) clusters. In each F(AsF3) cluster, As2+ is bonded in a trigonal pyramidal geometry to four F1- atoms. There are a spread of As–F bond distances ranging from 1.73–1.78 Å. There are three 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.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Te2As2SI6(OF6)2 by Materials Project

AsTeF4(AsF3)2AsTeIF5As3Te3SO6I13F25AsSI2F3OIS1SI2Te2OI4F4TeIF crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one ctk7c3725 molecule; two trifluoroarsine molecules; one AsSI2F3 cluster; one AsTeF4 cluster; one AsTeIF5 cluster; one OIS1 cluster; one Te2OI4F4 cluster; one TeIF cluster; and one As3Te3SO6I13F25 ribbon oriented in the (1, 0, 0) direction. In the AsSI2F3 cluster, As5+ is bonded in a distorted T-shaped geometry to three F1- atoms. There is one shorter (1.77 Å) and two longer (1.78 Å) As–F bond length. S2- is bonded in a 3-coordinate geometry to two I and one F1- atom. There are one shorter (2.41 Å) and one longer (2.42 Å) S–I bond lengths. The S–F bond length is 3.11 Å. There are two inequivalent I sites. In the first I site, I is bonded in a single-bond geometry to one S2- atom. In the second I site, I is bonded in a single-bond geometry to one S2- atom. There are three 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+ and one S2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the AsTeF4 cluster, As5+ is bonded in a distorted T-shaped geometry to three F1- atoms. There is two shorter (1.76 Å) and one longer (1.82 Å) As–F bond length. Te4+ is bonded in a distorted linear geometry to two F1- atoms. There are one shorter (1.96 Å) and one longer (2.60 Å) Te–F bond lengths. There are four 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 Te4+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one As5+ and one Te4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the AsTeIF5 cluster, As5+ is bonded in a distorted T-shaped geometry to three F1- atoms. There are a spread of As–F bond distances ranging from 1.75–1.91 Å. Te4+ is bonded in a 2-coordinate geometry to one I and three F1- atoms. The Te–I bond length is 2.86 Å. There are a spread of Te–F bond distances ranging from 1.91–2.39 Å. I is bonded in a 1-coordinate geometry to one Te4+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te4+ 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 2-coordinate geometry to one As5+ and one Te4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the OIS1 cluster, S2- is bonded in a distorted single-bond geometry to one O2- and one I atom. The S–O bond length is 1.47 Å. The S–I bond length is 2.55 Å. O2- is bonded in a single-bond geometry to one S2- atom. I is bonded in a distorted single-bond geometry to one S2- atom. In the Te2OI4F4 cluster, there are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted linear geometry to two I and two F1- atoms. There are one shorter (2.70 Å) and one longer (2.71 Å) Te–I bond lengths. There are one shorter (1.97 Å) and one longer (2.19 Å) Te–F bond lengths. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to one O2- and two F1- atoms. The Te–O bond length is 2.29 Å. There is one shorter (1.92 Å) and one longer (1.95 Å) Te–F bond length. O2- is bonded in a 3-coordinate geometry to one Te4+ and two I atoms. There are one shorter (2.05 Å) and one longer (2.29 Å) O–I bond lengths. There are four inequivalent I sites. In the first I site, I is bonded in a 1-coordinate geometry to one O2- atom. In the second I site, I is bonded in a 1-coordinate geometry to one Te4+ atom. In the third I site, I is bonded in a linear geometry to one O2- and one F1- atom. The I–F bond length is 2.43 Å. In the fourth I site, I is bonded in a distorted single-bond geometry to one Te4+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the third F1- site, F1- is bonded in a distorted water-like geometry to one Te4+ and one I atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the TeIF cluster, Te4+ is bonded in a distorted single-bond geometry to one I and one F1- atom. The Te–I bond length is 2.69 Å. The Te–F bond length is 1.96 Å. I is bonded in a single-bond geometry to one Te4+ atom. F1- is bonded in a single-bond geometry to one Te4+ atom. In the As3Te3SO6I13F25 ribbon, there are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a distorted trigonal non-coplanar geometry to two O2- and one F1- atom. There is one shorter (1.79 Å) and one longer (1.83 Å) As–O bond length. The As–F bond length is 1.78 Å. In the second As5+ site, As5+ is bonded in a distorted rectangular see-saw-like geometry to one O2- and three F1- atoms. The As–O bond length is 2.19 Å. There are a spread of As–F bond distances ranging from 1.75–1.90 Å. In the third As5+ site, As5+ is bonded in a distorted T-shaped geometry to three F1- atoms. There is two shorter (1.80 Å) and one longer (1.82 Å) As–F bond length. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four F1- atoms. There are a spread of Te–F bond distances ranging from 1.92–2.79 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to one O2- and three F1- atoms. The Te–O bond length is 2.06 Å. There are a spread of Te–F bond distances ranging from 1.99–2.87 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four F1- atoms. There are a spread of Te–F bond distances ranging from 1.91–2.83 Å. S2- is bonded in a trigonal non-coplanar geometry to two I and one F1- atom. There are one shorter (2.40 Å) and one longer (2.44 Å) S–I bond lengths. The S–F bond length is 3.34 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one As5+ and one I atom. The O–I bond length is 1.86 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two I atoms. There are one shorter (2.00 Å) and one longer (2.13 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Te4+ and one I atom. The O–I bond length is 1.95 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.83 Å. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one As5+ and one I atom. The O–I bond length is 1.97 Å. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As5+ and one I atom. The O–I bond length is 2.05 Å. There are thirteen inequivalent I sites. In the first I site, I is bonded in a linear geometry to two F1- atoms. There are one shorter (2.04 Å) and one longer (2.17 Å) I–F bond lengths. In the second I site, I is bonded in a single-bond geometry to one I and one F1- atom. The I–I bond length is 2.98 Å. The I–F bond length is 2.03 Å. In the third I site, I is bonded in a linear geometry to two F1- atoms. There are one shorter (2.03 Å) and one longer (2.38 Å) I–F bond lengths. In the fourth I site, I is bonded in a linear geometry to two F1- atoms. There are one shorter (1.96 Å) and one longer (2.45 Å) I–F bond lengths. In the fifth I site, I is bonded in a single-bond geometry to one O2- atom. In the sixth I site, I is bonded in a 1-coordinate geometry to one S2-, one I, and one F1- atom. The I–F bond length is 3.35 Å. In the seventh I site, I is bonded in a distorted single-bond geometry to one S2- and one F1- atom. The I–F bond length is 2.49 Å. In the eighth I site, I is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The I–F bond length is 3.19 Å. In the ninth I site, I is bonded in a 4-coordinate geometry to one O2- and three F1- atoms. There are a spread of I–F bond distances ranging from 2.00–2.97 Å. In the tenth I site, I is bonded in a T-shaped geometry to one O2- and two F1- atoms. There are one shorter (1.98 Å) and one longer (2.09 Å) I–F bond lengths. In the eleventh I site, I is bonded in a T-shaped geometry to one O2- and two F1- atoms. There are one shorter (1.96 Å) and one longer (2.53 Å) I–F bond lengths. In the twelfth I site, I is bonded in a linear geometry to one O2- and one F1- atom. The I–F bond length is 2.48 Å. In the thirteenth I site, I is bonded in a distorted linear geometry to one O2- and one F1- atom. The I–F bond length is 2.73 Å. There are twenty-five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one I atom. In the second F1- site, F1- is bonded in a single-bond geometry to one I atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one I atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one I atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and one Te4+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Te4+ atom. In the ninth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two I atoms. In the tenth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eleventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one As5+ and one I atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one I atom. In the thirteenth F1- site, F1- is bonded in a distorted water-like geometry to three I atoms. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Te4+ and one I atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one I atom. In the sixteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Te4+ and one S2- atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one I atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the nineteenth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the twentieth F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and one Te4+ atom. In the twenty-first F1- site, F1- is bonded in a 3-coordinate geometry to one Te4+ and two I atoms. In the twenty-second F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and one I atom. In the twenty-third F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the twenty-fourth F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the twenty-fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two I atoms.

36 MATERIALS SCIENCE↗

NASA NTRS1979

Thermodynamics of selected trace elements in the Jovian atmosphere

The thermochemistry of several hundred compounds of twelve selected trace elements (Ge, Se, Ga, As, Te, Pb, Sn, Cd, Sb, Tl, In, and Bi) has been investigated for solar composition material along a Jupiter adiabat. The results indicate that AsF3, InBr, TlI, and SbS, in addition to CO, PH3, GeH4, AsH3, H2Se, HCl, HF, and H3BO3 proposed by Barshay and Lewis (1978), may be potential chemical tracers of atmospheric dynamics. The reported observation of GeH4 is interpreted on the basis of new calculations as implying rapid vertical transport from levels where the temperature is greater than or equal to 800 K. Upper limits are also set on the abundances of many gaseous compounds of the elements investigated.

Fegley, B., Jr.↗

NASA NTRS1988

Electrochemical stability of LiMF6 (M = P, As, Sb) in tetrahydrofuran and sulfolane

The electrochemical stability of LiSbF6 and LiPF6 in aprotic organic solvents has been investigated. Electrochemical studies, conductivity measurements, and open-circuit stability tests were conducted on LiSbF6 in tetrahydrofuran and sulfolane. Cyclic voltammetric studies of SbF6(-) were compared with those of AsF6(-) and PF6(-) anions. Sb(V) was reduced to Sb(III), and then to Sb(0). AsF6(-) was reduced to AsF3, while no reduction of PF6(-) was observed. The reduction products of AsF6(-) and SbF6(-) passivated the glassy carbon electrode, presumably due to LiF precipitation. Peak potentials were observed to shift in the positive direction as a function of concentration. This was accounted for on the basis of a follow-up chemical reaction.

Nanjundiah, C.↗

NASA NTRS1990

The improvement of rechargeable lithium battery electrolyte performance with additives

The deliberate introduction of additives like 2-methylfuran (2-MeF) is known to improve Li cycleability in cyclic ether electrolytes. The authors found that the proclivity of 2-MeF to polymerize in the bulk electrolyte or on a TiS2 cathode was inhibited by the addition of reduced oxygen species, such as O2- and OH-. Additionally, the polymerization of tetrahydrofuran and dioxolane and the destructive processes initiated by AsF6- decomposition to AsF5 and AsF3 were inhibited by the introduction of reduced oxygen species, particularly OH- at the 10-ppm to 100-ppm level.

Dominey, L. A.↗