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Materials Data on Ba39Li80N9 by Materials Project

None Available2014-01-01OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)

Li80Ba39N9 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are fourteen inequivalent Li sites. In the first Li site, Li is bonded in a 12-coordinate geometry to six Li and six Ba atoms. There are a spread of Li–Li bond distances ranging from 3.07–3.31 Å. There are a spread o…

X-ray Diffraction in CrystallographyInorganic Chemistry and MaterialsMXene and MAX Phase Materials

Materials Data on Ba2Ca3Tl2(WO3)4 by Materials Project

None Available2014-01-01OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)

Ba2Ca3Tl2(WO3)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (2.43 Å) and four longer (2.96 Å) Ba–O bond lengths. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in…

Luminescence Properties of Advanced MaterialsMicrowave Dielectric Ceramics SynthesisThermal Expansion and Ionic Conductivity

Materials Data on Rb4Fe2O5 (SG:15) by Materials Project

None Available2014-01-01OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)

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

X-ray Diffraction in Crystallography

Materials Data on Zn(MoO2)4 (SG:1) by Materials Project

None Available2014-01-01OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)

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

Metallurgical Processes and ThermodynamicsX-ray Diffraction in CrystallographyPigment Synthesis and Properties

Materials Data on MgCrO2 (SG:2) by Materials Project

None Available2014-01-01OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)

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

X-ray Diffraction in Crystallography

Materials Data on Li3MnPCO7 (SG:4) by Materials Project

None Available2014-01-01OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)

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

X-ray Diffraction in CrystallographyGraphite, nuclear technology, radiation studiesAdvancements in Battery Materials

Materials Data on Li24Mn7Cr5O36 (SG:1) by Materials Project

None Available2014-01-01OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)

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

X-ray Diffraction in CrystallographyExtraction and Separation ProcessesBauxite Residue and Utilization

Materials Data on Li3Mn2Fe(BO3)4 (SG:7) by Materials Project

None Available2014-01-01OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)

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

X-ray Diffraction in Crystallography

Materials Data on Ni(SbO2)2 (SG:135) by Materials Project

None Available2014-01-01OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)

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

Solid-state spectroscopy and crystallographyCrystal Structures and PropertiesX-ray Diffraction in Crystallography

Materials Data on Li2CrFeO4 (SG:1) by Materials Project

None Available2014-01-01OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)

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

Advancements in Battery MaterialsX-ray Diffraction in Crystallography

Materials Data on Li6MnCoP2(CO7)2 (SG:6) by Materials Project

None Available2014-01-01OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)

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

Inorganic Chemistry and MaterialsAdvancements in Battery MaterialsX-ray Diffraction in Crystallography

Materials Data on Ca(MoO2)2 (SG:8) by Materials Project

None Available2014-01-01OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)

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

Metallurgical Processes and ThermodynamicsX-ray Diffraction in Crystallography

Materials Data on GdCoO3 (SG:221) by Materials Project

None Available2014-01-01OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)

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

Geochemistry and Geochronology of Asian Mineral DepositsX-ray Diffraction in CrystallographyCatalytic Processes in Materials Science

Materials Data on ZnNi9O10 (SG:2) by Materials Project

None Available2014-01-01OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)

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

Ferroelectric and Piezoelectric MaterialsMicrowave Dielectric Ceramics SynthesisElectrical and Thermal Properties of Materials

Materials Data on Ba2Ti3AlO7 (SG:47) by Materials Project

None Available2014-01-01OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)

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

Microwave Dielectric Ceramics SynthesisAdvanced ceramic materials synthesisFerroelectric and Piezoelectric Materials

Materials Data on Li2Si2Ni2O7 (SG:40) by Materials Project

None Available2014-01-01OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)

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

Graphite, nuclear technology, radiation studiesExtraction and Separation ProcessesAdvancements in Battery Materials

Materials Data on V4O7F5 (SG:1) by Materials Project

None Available2014-01-01OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)

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

Inorganic Fluorides and Related CompoundsTransition Metal Oxide NanomaterialsCatalysis and Oxidation Reactions

Materials Data on Sr2AlFeCu2O7 (SG:5) by Materials Project

None Available2014-01-01OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)

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

Advanced Condensed Matter PhysicsMagnetic and transport properties of perovskites and related materialsPhysics of Superconductivity and Magnetism

Materials Data on Na2NiO2 (SG:71) by Materials Project

None Available2014-01-01OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)

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

X-ray Diffraction in Crystallography

Materials Data on Ti5Fe11O24 (SG:1) by Materials Project

None Available2014-01-01OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)

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

X-ray Diffraction in Crystallography