{"@context":{"@vocab":"https://cir.nii.ac.jp/schema/1.0/","rdfs":"http://www.w3.org/2000/01/rdf-schema#","dc":"http://purl.org/dc/elements/1.1/","dcterms":"http://purl.org/dc/terms/","foaf":"http://xmlns.com/foaf/0.1/","prism":"http://prismstandard.org/namespaces/basic/2.0/","cinii":"http://ci.nii.ac.jp/ns/1.0/","datacite":"https://schema.datacite.org/meta/kernel-4/","ndl":"http://ndl.go.jp/dcndl/terms/","jpcoar":"https://github.com/JPCOAR/schema/blob/master/2.0/"},"@id":"https://cir.nii.ac.jp/crid/1360004233236381440.json","@type":"Article","productIdentifier":[{"identifier":{"@type":"DOI","@value":"10.1021/jp511065h"}},{"identifier":{"@type":"URI","@value":"https://pubs.acs.org/doi/pdf/10.1021/jp511065h"}}],"resourceType":"学術雑誌論文(journal article)","dc:title":[{"@value":"Structural Analysis of Some High-Pressure Stable and Metastable Phases in Lithium Borohydride LiBH<sub>4</sub>"}],"description":[{"notation":[{"@value":"Some high-pressure structures of lithium borohydride (LiBH4) were analyzed using the Rietveld refinement for high-pressure X-ray diffraction data up to 50 GPa, and also by the density functional theory (DFT) calculation, the molecular dynamics (MD) simulation and Raman scattering spectrum. The structure of the first high-pressure phase at room temperature (phase III) was proposed to be an I41/acd structure, whose unit cell is composed of a √2 × √2 × 2 supercell of the previously reported Ama2 structure. However, the BH4– ions in our model were found to have different orientations from that of the Ama2 model. The structure of the second high-pressure phase (phase V′) that appeared at 17 GPa was proposed to be the tetragonal I4/mmm structure, where the hydrogen atoms were disordered in the same way as that of an ambient phase of NaBH4 (Fm3m structure). When the pressure was elevated to 30 GPa, the tetragonal I4/mmm structure gradually deformed to a cubic Fm3m structure, which had previously been reported ..."}]}],"creator":[{"@id":"https://cir.nii.ac.jp/crid/1420282801209340032","@type":"Researcher","personIdentifier":[{"@type":"KAKEN_RESEARCHERS","@value":"50343869"},{"@type":"NRID","@value":"1000050343869"},{"@type":"NRID","@value":"9000237744432"},{"@type":"NRID","@value":"9000401969416"},{"@type":"NRID","@value":"9000401968494"},{"@type":"NRID","@value":"9000401897600"},{"@type":"NRID","@value":"9000000788512"},{"@type":"NRID","@value":"9000045462695"},{"@type":"NRID","@value":"9000401966941"},{"@type":"RESEARCHMAP","@value":"https://researchmap.jp/hpdog"}],"foaf:name":[{"@value":"Satoshi Nakano"}],"jpcoar:affiliationName":[{"@value":"National Institute for Materials Science (NIMS), 1-1 Namiki, Tsukuba, Ibaraki 305-0044 Japan"}]},{"@id":"https://cir.nii.ac.jp/crid/1380004233236381441","@type":"Researcher","foaf:name":[{"@value":"Hiroshi Fujihisa"}],"jpcoar:affiliationName":[{"@value":"National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba Central 5, 1-1-1 Higashi, Tsukuba, Ibaraki 305-8565, Japan"}]},{"@id":"https://cir.nii.ac.jp/crid/1380004233236381440","@type":"Researcher","foaf:name":[{"@value":"Hiroshi Yamawaki"}],"jpcoar:affiliationName":[{"@value":"National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba Central 5, 1-1-1 Higashi, Tsukuba, Ibaraki 305-8565, Japan"}]},{"@id":"https://cir.nii.ac.jp/crid/1380004233236381443","@type":"Researcher","foaf:name":[{"@value":"Takumi Kikegawa"}],"jpcoar:affiliationName":[{"@value":"Photon Factory (PF),\rInstitute of Materials Structure Science (IMSS), High Energy Accelerator\rResearch Organization (KEK), 1-1 Oho, Tsukuba, Tsukuba, Ibaraki 305-0801 Japan"}]}],"publication":{"publicationIdentifier":[{"@type":"PISSN","@value":"19327447"},{"@type":"EISSN","@value":"19327455"}],"prism:publicationName":[{"@value":"The Journal of Physical Chemistry C"}],"dc:publisher":[{"@value":"American Chemical Society (ACS)"}],"prism:publicationDate":"2015-02-16","prism:volume":"119","prism:number":"8","prism:startingPage":"3911","prism:endingPage":"3917"},"reviewed":"false","url":[{"@id":"https://pubs.acs.org/doi/pdf/10.1021/jp511065h"}],"createdAt":"2015-02-02","modifiedAt":"2023-04-14","project":[{"@id":"https://cir.nii.ac.jp/crid/1040282257174368000","@type":"Project","projectIdentifier":[{"@type":"KAKEN","@value":"24340088"},{"@type":"JGN","@value":"JP24340088"},{"@type":"URI","@value":"https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-24340088/"}],"notation":[{"@language":"ja","@value":"低温高圧下における結晶構造決定による鉄系超伝導体の圧力効果の解明"},{"@language":"en","@value":"High-pressure studies on crystal strucure for iron-based superconductors at low temperature"}]}],"relatedProduct":[{"@id":"https://cir.nii.ac.jp/crid/1360011144177966848","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Experimental charge density of LiBD<mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\" display=\"inline\"><mml:mrow><mml:msub><mml:mrow/><mml:mrow><mml:mn>4</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>from maximum entropy method"}]},{"@id":"https://cir.nii.ac.jp/crid/1360011145968007936","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Hydrogen storage properties of LiBH4"}]},{"@id":"https://cir.nii.ac.jp/crid/1360283691583524480","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Li-Ion Conductivity and Phase Stability of Ca-Doped LiBH<sub>4</sub> under High Pressure"}]},{"@id":"https://cir.nii.ac.jp/crid/1360285707288460800","@type":"Article","resourceType":"学術雑誌論文(journal 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