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dc.contributor.authorLee, Young-Su-
dc.contributor.authorFilinchuk, Yaroslav-
dc.contributor.authorLee, Hyun-Sook-
dc.contributor.authorSuh, Jin-Yoo-
dc.contributor.authorKim, Ji Woo-
dc.contributor.authorYu, Jong-Sung-
dc.contributor.authorCho, Young Whan-
dc.date.accessioned2024-01-20T17:02:17Z-
dc.date.available2024-01-20T17:02:17Z-
dc.date.created2021-09-05-
dc.date.issued2011-05-26-
dc.identifier.issn1932-7447-
dc.identifier.urihttps://pubs.kist.re.kr/handle/201004/130334-
dc.description.abstractWe present the first report on the formation and the crystal structure of a bimetallic borohydride borate, LiCa3(BH4)(BO3)(2). It is discovered during decomposition of LiBH4-Ca(BH4)(2)-carbon composite studied for hydrogen storage. A small amount of oxygen impurity in the starting material or introduced during sample preparation gives rise to the formation of [BO3](3-). Its crystal structure was solved from synchrotron powder diffraction data as space group Fd (3) over barm and a = 143911(2) angstrom at 387 degrees C. The experimental structural parameters are closely reproduced and the orientational disorder in [BH4](-) is confirmed by first-principles calculations.-
dc.languageEnglish-
dc.publisherAmerican Chemical Society-
dc.subjectHYDROGEN STORAGE PROPERTIES-
dc.subjectTOTAL-ENERGY CALCULATIONS-
dc.subjectWAVE BASIS-SET-
dc.subjectCRYSTAL-STRUCTURE-
dc.subjectPOWDER DIFFRACTION-
dc.subjectMAGNESIUM BOROHYDRIDE-
dc.subjectMETAL BOROHYDRIDES-
dc.subjectNANOPOROUS CARBON-
dc.subjectCOMPLEX HYDRIDES-
dc.subjectSBA-15 SILICA-
dc.titleOn the Formation and the Structure of the First Bimetallic Borohydride Borate, LiCa3(BH4)(BO3)(2)-
dc.typeArticle-
dc.identifier.doi10.1021/jp2012232-
dc.description.journalClass1-
dc.identifier.bibliographicCitationThe Journal of Physical Chemistry C, v.115, no.20, pp.10298 - 10304-
dc.citation.titleThe Journal of Physical Chemistry C-
dc.citation.volume115-
dc.citation.number20-
dc.citation.startPage10298-
dc.citation.endPage10304-
dc.description.journalRegisteredClassscie-
dc.description.journalRegisteredClassscopus-
dc.identifier.wosid000290652200060-
dc.identifier.scopusid2-s2.0-79959926687-
dc.relation.journalWebOfScienceCategoryChemistry, Physical-
dc.relation.journalWebOfScienceCategoryNanoscience & Nanotechnology-
dc.relation.journalWebOfScienceCategoryMaterials Science, Multidisciplinary-
dc.relation.journalResearchAreaChemistry-
dc.relation.journalResearchAreaScience & Technology - Other Topics-
dc.relation.journalResearchAreaMaterials Science-
dc.type.docTypeArticle-
dc.subject.keywordPlusHYDROGEN STORAGE PROPERTIES-
dc.subject.keywordPlusTOTAL-ENERGY CALCULATIONS-
dc.subject.keywordPlusWAVE BASIS-SET-
dc.subject.keywordPlusCRYSTAL-STRUCTURE-
dc.subject.keywordPlusPOWDER DIFFRACTION-
dc.subject.keywordPlusMAGNESIUM BOROHYDRIDE-
dc.subject.keywordPlusMETAL BOROHYDRIDES-
dc.subject.keywordPlusNANOPOROUS CARBON-
dc.subject.keywordPlusCOMPLEX HYDRIDES-
dc.subject.keywordPlusSBA-15 SILICA-
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