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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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