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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2011

Nuclear Data Sheets for A = 44

The experimental data are evaluated for known nuclides of mass number A=44 (Si,P,S,Cl,Ar,K,Ca,Sc,Ti,V, Cr,Mn). Detailed evaluated level properties and related information are presented, including adopted values of level and {gamma}-ray energies, decay data (energies, intensities and placement of radiations), and other spectroscopic data. This work supersedes earlier full evaluations of A=44 published by 1999Ca45 and 1990En08 (also 1998En04 update). No excited states are known in {sup 44}Si, {sup 44}P, {sup 44}Cr, {sup 44}Mn. Only one excited state is known in 44V and its Isobaric Analog State (IAS) has been observed but with the level energy not known. Information for {sup 44}S, {sup 44}Cl and {sup 44}Ar is limited and their radioactive decay schemes seem incomplete in view of large Q values and known excitations much below than allowed by Q values. The {sup 44}Ca, {sup 44}Sc and {sup 44}Ti nuclides remain as the most extensively studied from many different reactions and decays.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Precision mass measurements of 44 V and 44m V for nucleon-nucleon interaction studies

Here, we discuss the motivation and technique of Penning trap mass spectrometry applied to radioactive 44 V and 44m V, using the LEBIT 9.4 T Penning trap mass spectrometer at the National Superconducting Cyclotron Laboratory (NSCL) at Michigan State University. A complementary measurement of these nuclides, performed at the CSRe in Lanzhou, China, was recently published, but with errors several times larger than obtainable for a short-lived radionuclide in a Penning trap. Interpretation of the higher precision results is ongoing and a full accounting of this measurement is anticipated in the coming months.

44-vanadium↗
DOE OSTI2014

Production of {sup 44}Ti in neutrino-driven aspherical supernova explosions

We examine the synthesis of {sup 44}Ti in a neutrino-driven aspherical supernova (SN), focusing on reaction rates related to {sup 44}Ti and rotation of a progenitor. We have performed 2D hydrodynamic simulations of SN of a 15M{sub ⊙} progenitor, whose angular velocity is manually set to be a cylindrical distribution and have followed explosive nucleosynthesis in the ejecta. We find that the faster rates of {sup 40}Ca(α,γ){sup 44}Ti and the slower rate of {sup 44}Ti(α,p){sup 47}V lead to more massive ejection of {sup 44}Ti and {sup 56}Ni and larger ratios <{sup 44}Ti/{sup 56}Ni>. Faster rotation also results in more massive ejection of {sup 44}Ti and {sup 56}Ni. Ratios <{sup 44}Ti/{sup 56}Ni> are however independent from rotation. Large masses of {sup 44}Ti and large ratios observed in SN 1987A and Cas A (> 1O{sup −4}M{sub ⊙} and 1-2 respectively) are not realized in all the models.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2004

Workshop on Oxygen in the Terrestrial Planets

This volume contains abstracts that have been accepted for presentation at the Workshop on Oxygen in the Terrestrial Planets, July 20-23,2004, Santa Fe, New Mexico. The contents include: 1) Experimental Constraints on Oxygen and Other Light Element Partitioning During Planetary Core Formation; 2) In Situ Determination of Fe(3+)/SigmaFe of Spinels by Electron Microprobe: An Evaluation of the Flank Method; 3) The Effect of Oxygen Fugacity on Large-Strain Deformation and Recrystallization of Olivine; 4) Plagioclase-Liquid Trace Element Oxygen Barometry and Oxygen Behaviour in Closed and Open System Magmatic Processes; 5) Core Formation in the Earth: Constraints from Ni and Co; 6) Oxygen Isotopic Compositions of the Terrestrial Planets; 7) The Effect of Oxygen Fugacity on Electrical Conduction of Olivine and Implications for Earth s Mantle; 8) Redox Chemical Diffusion in Silicate Melts: The Impact of the Semiconductor Condition; 9) Ultra-High Temperature Effects in Earth s Magma Ocean: Pt and W Partitioning; 10) Terrestrial Oxygen and Hydrogen Isotope Variations: Primordial Values, Systematics, Subsolidus Effects, Planetary Comparisons, and the Role of Water; 11) Redox State of the Moon s Interior; 12) How did the Terrestrial Planets Acquire Their Water?; 13) Molecular Oxygen Mixing Ratio and Its Seasonal Variability in the Martian Atmosphere; 14) Exchange Between the Atmosphere and the Regolith of Mars: Discussion of Oxygen and Sulfur Isotope Evidence; 15) Oxygen and Hydrogen Isotope Systematics of Atmospheric Water Vapor and Meteoric Waters: Evidence from North Texas; 16) Implications of Isotopic and Redox Heterogeneities in Silicate Reservoirs on Mars; 17) Oxygen Isotopic Variation of the Terrestrial Planets; 18) Redox Exchanges in Hydrous Magma; 19) Hydrothermal Systems on Terrestrial Planets: Lessons from Earth; 20) Oxygen in Martian Meteorites: A Review of Results from Mineral Equilibria Oxybarometers; 21) Non-Linear Fractionation of Oxygen Isotopes Implanted in Lunar Metal Grains: Solar, Lunar or Terrestrial Origin? 22) Isotopic Zoning in the Inner Solar System; 23) Redox Conditions on Small Bodies; 24) Determining the Oxygen Fugacity of Lunar Pyroclastic Glasses Using Vanadium Valence - An Update; 25) Mantle Redox Evolution and the Rise of Atmospheric O2; 26) Variation of Kd for Fe-Mg Exchange Between Olivine and Melt for Compositions Ranging from Alkaline Basalt to Rhyolite; 27) Determining the Partial Pressure of Oxygen (PO,) in Solutions on Mars; 28) The Influence of Oxygen Environment on Kinetic Properties of Silicate Rocks and Minerals; 29) Redox Evolution of Magmatic Systems; 30) The Constancy of Upper Mantlefo, Through Time Inferred from V/Sc Ratios in Basalts: Implications for the Rise in Atmospheric 0 2; 31) Nitrogen Solubility in Basaltic Melt. Effects of Oxygen Fugacity, Melt Composition and Gas Speciation; 32) Oxygen Isotope Anomalies in the Atmospheres of Earth and Mars; 33) The Effect of Oxygen Fugacity on Interdiffusion of Iron and Magnesium in Magnesiowiistite 34) The Calibration of the Pyroxene Eu-Oxybarometer for the Martian Meteorites; 35) The Europium Oxybarometer: Power and Pitfalls; 36) Oxygen Fugacity of the Martian Mantle from PigeoniteMelt Partitioning of Samarium, Europium and Gadolinium; 37) Oxidation-Reduction Processes on the Moon: Experimental Verification of Graphite Oxidation in the Apollo 17 Orange Glasses; 38) Oxygen and Core Formation in the Earth; 39) Geologic Record of the Atmospheric Sulfur Chemistry Before the Oxygenation of the Early Earth s Atmosphere; 40) Comparative Planetary Mineralogy: V/(CrCAl) Systematics in Chromite as an Indicator of Relative Oxygen Fugacity; 41) How Well do Sulfur Isotopes Constrain Oxygen Abundance in the Ancient Atmospheres? 42) Experimental Constraints on the Oxygen Isotope (O-18/ O-16) Fractionation in the Ice vapor and Adsorbant vapor Systems of CO2 at Conditions Relevant to the Surface of Mars; 43) Micro-XANES Measurements on Experimental Spinels andhe Oxidation State of Vanadium in Spinel-Melt Pairs; 44) Testing the Magma Ocean Hypothesis Using Metal-Silicate Partitioning of Te, Se and S; 45) Solubility of Oxygen in Liquid Iron at High Pressure and Consequences for the Early Differentiation of Earth and Mars Metallic Liquid Segregation in Planetesimals; 46) Oxygen Fugacity of Lunar Basalts and the Lunar Mantle. Range of fo2 and the Effectiveness of Oxybarometers; 47) Thermodynamic Study of Dissociation Processes of Molecular Oxygen in Vapor over Oxide Compounds; 48) Oxygen Profile of a Thermo-Haliophilic Community in the Badwater Salt Flat; 49) Oxygen Barometry Using Synchrotron MicroXANES of Vanadium; 50) Mass-Independent Isotopic Fractionation of Sulfur from Sulfides in the Huronian Supergroup, Canada; 51) Mass Independent Isotopes and Applications to Planetary Atmospheres; 52) Electrical Conductivity, Oxygen Fugacity, and Mantle Materials; 53) Crustal Evolution and Maturation on Earth: Oxygen Isotope Evidence; 54) The Oxygen Isotope Composition of the Moon: Implications for Planet Formation; 55) Oxygen Isotope Composition of Eucrites and Implications for the Formation of Crust on the HED Parent Body; and 56) The Role of Water in Determining the Oxygen Isotopic Composition of Planets.

Source record↗
DOE OSTI2014

HYPERFINE STRUCTURE CONSTANTS OF ENERGETICALLY HIGH-LYING LEVELS OF ODD PARITY OF ATOMIC VANADIUM

High-resolution Fourier transform spectra of a vanadium-argon plasma have been recorded in the wavelength range of 365-670 nm (15,000-27,400 cm{sup –1}). Optical bandpass filters were used in the experimental setup to enhance the sensitivity of the Fourier transform spectrometer. In total, 138 atomic vanadium spectral lines showing resolved or partially resolved hyperfine structure have been analyzed to determine the magnetic dipole hyperfine structure constants A of the involved energy levels. One of the investigated lines has not been previously classified. As a result, the magnetic dipole hyperfine structure constants A for 90 energy levels are presented: 35 of them belong to the configuration 3d {sup 3}4s4p and 55 to the configuration 3d {sup 4}4p. Of these 90 constants, 67 have been determined for the first time, with 23 corresponding to the configuration 3d {sup 3}4s4p and 44 to 3d {sup 4}4p.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2013

Composite blend polymer membranes with increased proton selectivity and lifetime for vanadium redox flow batteries

Composite membranes based on sulfonated fluorinated poly(arylene ether) (SFPAE) and poly(vinylidene fluoride-co-hexafluoropropene) (P(VDF-co-HFP)) were prepared with various contents of P(VDF-co-HFP) for vanadium redox flow battery (VRFB) applications. The compatibility and interaction of SFPAE and P(VDF-co-HFP) were characterized by atomic force microscopy, differential scanning calorimetry, and Fourier transform infrared spectroscopy. The water uptake, mechanical properties, thermal property, proton conductivity, VO2+ permeability and cell performance of the composite membranes were investigated in detail and compared to the pristine SFPAE membrane. It was found that SFPAE had good compatibility with P(VDF-co-HFP) and the incorporation of P(VDF-co-HFP) increased the mechanical properties, thermal property, and proton selectivity of the materials effectively. An SFPAE composite membrane with 10 wt.% P(VDF-co-HFP) exhibited a 44% increase in VRFB cell lifetime as compared to a cell with a pure SFPAE membrane. Therefore, the P(VDF-co-HFP) blending approach is a facile method for producing low-cost, high-performance VRFB membranes.

composite↗
DOE OSTI2017

Materials Data on ScI2 by Materials Project

ScI2 is beta Vanadium nitride-like structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Sc2+ is bonded to six equivalent I1- atoms to form a mixture of edge and corner-sharing ScI6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are four shorter (2.95 Å) and two longer (3.00 Å) Sc–I bond lengths. I1- is bonded in a distorted T-shaped geometry to three equivalent Sc2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReO2 by Materials Project

ReO2 is beta Vanadium nitride-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Re4+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 43–44°. There are two shorter (2.00 Å) and four longer (2.03 Å) Re–O bond lengths. O2- is bonded in a 3-coordinate geometry to three equivalent Re4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTiFeF6 by Materials Project

LiTiFeF6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent FeF6 octahedra, corners with six equivalent TiF6 octahedra, and edges with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Li–F bond distances ranging from 2.01–2.18 Å. Ti2+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with four equivalent FeF6 octahedra, corners with six equivalent LiF6 octahedra, and an edgeedge with one FeF6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Ti–F bond distances ranging from 1.96–2.04 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six equivalent F1- atoms to form FeF6 octahedra that share corners with six equivalent LiF6 octahedra and edges with three equivalent TiF6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Fe–F bond lengths are 2.10 Å. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six equivalent TiF6 octahedra and edges with three equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are three shorter (2.08 Å) and three longer (2.11 Å) Fe–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti2+, and one Fe3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti2+, and one Fe3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+, one Ti2+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on NbVO4 by Materials Project

NbVO4 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with six equivalent VO6 octahedra, and an edgeedge with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Nb–O bond distances ranging from 1.94–2.13 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent NbO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of V–O bond distances ranging from 2.01–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nb5+ and one V3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent V3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nb5+ and one V3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent V3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Crystal structure and low-energy Einstein mode in ErV{sub 2}Al{sub 20} intermetallic cage compound

Single crystals of a new ternary aluminide ErV{sub 2}Al{sub 20} were grown using a self-flux method. The crystal structure was determined by powder X-ray diffraction measurements and Rietveld refinement, and physical properties were studied by means of electrical resistivity, magnetic susceptibility and specific heat measurements. These measurements reveal that ErV{sub 2}Al{sub 20} is a Curie-Weiss paramagnet down to 1.95 K with an effective magnetic moment μ{sub eff} =9.27(1) μ{sub B} and Curie-Weiss temperature Θ{sub CW} =−0.55(4) K. The heat capacity measurements show a broad anomaly at low temperatures that is attributed to the presence of a low-energy Einstein mode with characteristic temperature Θ{sub E} =44 K, approximately twice as high as in the isostructural ‘Einstein solid’ VAl{sub 10.1}. - Graphical abstract: A low-energy Einstein mode is observed in a novel intermetallic cage compound ErV{sub 2}Al{sub 20} by specific heat and resistivity measurements. - Highlights: • Single crystals of a new compound ErV{sub 2}Al{sub 20} were grown by self-flux method. • Crystal structure is reported, based on powder x-ray diffraction. • ErV{sub 2}Al{sub 20} is a Curie-Weiss paramagnet. • Low-energy ‘rattling’ phonon mode (Θ{sub E}=44 K) is found in specific heat measurements.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc4NCl6 by Materials Project

Sc4NCl6 is beta Vanadium nitride-derived structured and crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Sc+2.25+ sites. In the first Sc+2.25+ site, Sc+2.25+ is bonded to two equivalent N3- and four Cl1- atoms to form a mixture of corner and edge-sharing ScN2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. Both Sc–N bond lengths are 2.31 Å. There are two shorter (2.57 Å) and two longer (2.62 Å) Sc–Cl bond lengths. In the second Sc+2.25+ site, Sc+2.25+ is bonded to one N3- and five Cl1- atoms to form a mixture of distorted corner and edge-sharing ScNCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. The Sc–N bond length is 2.22 Å. There are a spread of Sc–Cl bond distances ranging from 2.54–2.79 Å. N3- is bonded to six Sc+2.25+ atoms to form edge-sharing NSc6 octahedra. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Sc+2.25+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Sc+2.25+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Sc+2.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CrF6 by Materials Project

Li2CrF6 is beta Vanadium nitride-derived structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent CrF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one CrF6 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are two shorter (2.04 Å) and four longer (2.08 Å) Li–F bond lengths. Cr4+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with eight equivalent LiF6 octahedra and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. There is two shorter (1.85 Å) and four longer (1.87 Å) Cr–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Cr4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Cr4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2CuO6 by Materials Project

CuTa2O6 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent TaO6 octahedra, corners with four equivalent CuO6 octahedra, an edgeedge with one TaO6 octahedra, and an edgeedge with one CuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Ta–O bond distances ranging from 1.99–2.01 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with eight equivalent TaO6 octahedra and edges with two equivalent TaO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Cu–O bond lengths are 2.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2CoO6 by Materials Project

CoTa2O6 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent TaO6 octahedra, corners with four equivalent CoO6 octahedra, an edgeedge with one TaO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Ta–O bond distances ranging from 1.98–2.02 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with eight equivalent TaO6 octahedra and edges with two equivalent TaO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are two shorter (2.12 Å) and four longer (2.14 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Co2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2CoO6 by Materials Project

CoNb2O6 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with four equivalent CoO6 octahedra, an edgeedge with one NbO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are two shorter (2.00 Å) and four longer (2.03 Å) Nb–O bond lengths. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with eight equivalent NbO6 octahedra and edges with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are two shorter (2.12 Å) and four longer (2.13 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nb5+ and one Co2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nb5+ and one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2GeF6 by Materials Project

Li2GeF6 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent GeF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one GeF6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Li–F bond distances ranging from 2.05–2.10 Å. Ge4+ is bonded to six F1- atoms to form GeF6 octahedra that share corners with eight equivalent LiF6 octahedra and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There is four shorter (1.83 Å) and two longer (1.84 Å) Ge–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Ge4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V3O5F by Materials Project

V3O5F is beta Vanadium nitride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent V+3.67+ sites. In the first V+3.67+ site, V+3.67+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with eight VO6 octahedra and edges with two VO5F octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of V–O bond distances ranging from 1.87–2.02 Å. The V–F bond length is 2.11 Å. In the second V+3.67+ site, V+3.67+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of edge and corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are two shorter (1.98 Å) and two longer (2.02 Å) V–O bond lengths. Both V–F bond lengths are 2.05 Å. In the third V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There is four shorter (1.96 Å) and two longer (1.98 Å) V–O bond length. In the fourth V+3.67+ site, V+3.67+ is bonded to five O2- and one F1- atom to form distorted VO5F octahedra that share corners with eight VO5F octahedra and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There is one shorter (1.79 Å) and four longer (1.97 Å) V–O bond length. The V–F bond length is 2.30 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three V+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms. F1- is bonded in a 3-coordinate geometry to three V+3.67+ atoms.

36 MATERIALS SCIENCE↗