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Article: Phase stabilities of monoclinic oxoborates LaB3O6 and GdB3O6 in C121 and I12/a1 phase—Energetics and chemical bonds derived from first-principles calculations

TitlePhase stabilities of monoclinic oxoborates LaB3O6 and GdB3O6 in C121 and I12/a1 phase—Energetics and chemical bonds derived from first-principles calculations
Authors
KeywordsEquation-of-states
DFT
COOP
Chemical stability
BiB O 3 6
LnB O 3 6
First-principles
Issue Date2007
Citation
Journal of Solid State Chemistry, 2007, v. 180, n. 10, p. 2763-2774 How to Cite?
AbstractThe computational study on the relative phase stabilities between two monoclinic polymorphs of the lanthanide-containing oxoborates LaB3O6 and GdB3O6 is presented at the first-principles density functional theory gradient-corrected B3PW level. The hypothetical monoclinic α-BiB3O6-like C121 non-centrosymmetric crystal structures were assumed for LaB3O6 and GdB3O6 and the corresponding geometries were calculated and compared with their monoclinic I12/a1 centrosymmetric structures. The enthalpy-pressure correlations were calculated and the first-principles chemical bonds based on the crystal orbital overlapping population were quantitatively analyzed for LaB3O6 and GdB3O6. The chemical bonds between the central cation (La (III)/Gd (III)) and coordinated oxygen atoms rather than the B-O bonds in the borate units are found to stabilize the I12/a1 centrosymmetric LaB3O6 and GdB3O6 structures with respect to the C121 non-centrosymmetric counterparts. © 2007 Elsevier Inc. All rights reserved.
Persistent Identifierhttp://hdl.handle.net/10722/230794
ISSN
2015 Impact Factor: 2.265
2015 SCImago Journal Rankings: 0.703

 

DC FieldValueLanguage
dc.contributor.authorYang, Jun-
dc.contributor.authorDolg, Michael-
dc.date.accessioned2016-09-01T06:06:49Z-
dc.date.available2016-09-01T06:06:49Z-
dc.date.issued2007-
dc.identifier.citationJournal of Solid State Chemistry, 2007, v. 180, n. 10, p. 2763-2774-
dc.identifier.issn0022-4596-
dc.identifier.urihttp://hdl.handle.net/10722/230794-
dc.description.abstractThe computational study on the relative phase stabilities between two monoclinic polymorphs of the lanthanide-containing oxoborates LaB3O6 and GdB3O6 is presented at the first-principles density functional theory gradient-corrected B3PW level. The hypothetical monoclinic α-BiB3O6-like C121 non-centrosymmetric crystal structures were assumed for LaB3O6 and GdB3O6 and the corresponding geometries were calculated and compared with their monoclinic I12/a1 centrosymmetric structures. The enthalpy-pressure correlations were calculated and the first-principles chemical bonds based on the crystal orbital overlapping population were quantitatively analyzed for LaB3O6 and GdB3O6. The chemical bonds between the central cation (La (III)/Gd (III)) and coordinated oxygen atoms rather than the B-O bonds in the borate units are found to stabilize the I12/a1 centrosymmetric LaB3O6 and GdB3O6 structures with respect to the C121 non-centrosymmetric counterparts. © 2007 Elsevier Inc. All rights reserved.-
dc.languageeng-
dc.relation.ispartofJournal of Solid State Chemistry-
dc.subjectEquation-of-states-
dc.subjectDFT-
dc.subjectCOOP-
dc.subjectChemical stability-
dc.subjectBiB O 3 6-
dc.subjectLnB O 3 6-
dc.subjectFirst-principles-
dc.titlePhase stabilities of monoclinic oxoborates LaB3O6 and GdB3O6 in C121 and I12/a1 phase—Energetics and chemical bonds derived from first-principles calculations-
dc.typeArticle-
dc.description.natureLink_to_subscribed_fulltext-
dc.identifier.doi10.1016/j.jssc.2007.07.026-
dc.identifier.scopuseid_2-s2.0-35248896238-
dc.identifier.volume180-
dc.identifier.issue10-
dc.identifier.spage2763-
dc.identifier.epage2774-
dc.identifier.eissn1095-726X-

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