FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2000591092> ?p ?o ?g. }

• W2000591092 endingPage "8048" @default.
• W2000591092 startingPage "8042" @default.
• W2000591092 abstract "We have investigated the crystal structure of Ca(BD4)2 by combined synchrotron radiation X-ray powder diffraction, neutron powder diffraction, and ab initio calculations. Ca(BD4)2 shows a variety of structures depending on the synthesis and temperature of the samples. An unknown tetragonal crystal of Ca(BD4)2, the β phase has been solved from diffraction data measured at 480 K on a sample synthesized by solid−gas mechanochemical reaction by using MgB2 as starting material. Above 400 K, this sample has the particularity to be almost completely into the β phase of Ca(BD4)2. Seven tetragonal structure candidates gave similar fit of the experimental data. However, combined experimental and ab initio calculations have shown that the best description of the structure is with the space group P42/m based on appropriate size/geometry of the (BD4) tetrahedra, the lowest calculated formation energy, and real positive vibrational energy, indicating a stable structure. At room temperature, this sample consists mainly of the previously reported α phase with space group Fddd. In the diffraction data, we have identified weak peaks of a hitherto unsolved structure of an orthorombic γ phase of Ca(BD4)2. To properly fit the diffraction data used to solve and refine the structure of the β phase, a preliminar structural model of the γ phase was used. A second set of diffraction data on a sample synthesized by wet chemical method, where the γ phase is present in significant amount, allowed us to index this phase and determine the preliminar model with space group Pbca. Ab initio calculations provide formation energies of the α phase and β phase of the same order of magnitude (ΔH ≤ 0.15 eV). This indicates the possibility of coexistence of these phases at the same thermodynamical conditions." @default.
• W2000591092 created "2016-06-24" @default.
• W2000591092 creator A5001662023 @default.
• W2000591092 creator A5005895018 @default.
• W2000591092 creator A5006834041 @default.
• W2000591092 creator A5006865058 @default.
• W2000591092 creator A5013510867 @default.
• W2000591092 creator A5018566130 @default.
• W2000591092 creator A5026222617 @default.
• W2000591092 creator A5027263885 @default.
• W2000591092 creator A5030047468 @default.
• W2000591092 creator A5036033583 @default.
• W2000591092 creator A5041461271 @default.
• W2000591092 creator A5052083140 @default.
• W2000591092 creator A5055302272 @default.
• W2000591092 creator A5058790744 @default.
• W2000591092 creator A5068016936 @default.
• W2000591092 creator A5088521783 @default.
• W2000591092 date "2008-06-14" @default.
• W2000591092 modified "2023-10-18" @default.
• W2000591092 title "Structure of Ca(BD₄)₂ β-Phase from Combined Neutron and Synchrotron X-ray Powder Diffraction Data and Density Functional Calculations" @default.
• W2000591092 cites W1970127494 @default.
• W2000591092 cites W1979544533 @default.
• W2000591092 cites W1990817927 @default.
• W2000591092 cites W1998981899 @default.
• W2000591092 cites W2007395042 @default.
• W2000591092 cites W2021630428 @default.
• W2000591092 cites W2023206598 @default.
• W2000591092 cites W2036427959 @default.
• W2000591092 cites W2039050430 @default.
• W2000591092 cites W2053823207 @default.
• W2000591092 cites W2064011539 @default.
• W2000591092 cites W2068436737 @default.
• W2000591092 cites W2086933486 @default.
• W2000591092 cites W2092516827 @default.
• W2000591092 cites W2108320903 @default.
• W2000591092 cites W2115311713 @default.
• W2000591092 cites W2147066164 @default.
• W2000591092 cites W2150588976 @default.
• W2000591092 cites W2160931103 @default.
• W2000591092 cites W2162869665 @default.
• W2000591092 cites W2165120583 @default.
• W2000591092 cites W2165275725 @default.
• W2000591092 cites W2167383445 @default.
• W2000591092 cites W2167897131 @default.
• W2000591092 cites W2168007532 @default.
• W2000591092 cites W2318449183 @default.
• W2000591092 cites W2576935437 @default.
• W2000591092 cites W2620775059 @default.
• W2000591092 cites W3206606417 @default.
• W2000591092 doi "https://doi.org/10.1021/jp800435z" @default.
• W2000591092 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/18553898" @default.
• W2000591092 hasPublicationYear "2008" @default.
• W2000591092 type Work @default.
• W2000591092 sameAs 2000591092 @default.
• W2000591092 citedByCount "92" @default.
• W2000591092 countsByYear W20005910922012 @default.
• W2000591092 countsByYear W20005910922013 @default.
• W2000591092 countsByYear W20005910922014 @default.
• W2000591092 countsByYear W20005910922015 @default.
• W2000591092 countsByYear W20005910922017 @default.
• W2000591092 countsByYear W20005910922018 @default.
• W2000591092 countsByYear W20005910922019 @default.
• W2000591092 countsByYear W20005910922020 @default.
• W2000591092 countsByYear W20005910922021 @default.
• W2000591092 countsByYear W20005910922022 @default.
• W2000591092 countsByYear W20005910922023 @default.
• W2000591092 crossrefType "journal-article" @default.
• W2000591092 hasAuthorship W2000591092A5001662023 @default.
• W2000591092 hasAuthorship W2000591092A5005895018 @default.
• W2000591092 hasAuthorship W2000591092A5006834041 @default.
• W2000591092 hasAuthorship W2000591092A5006865058 @default.
• W2000591092 hasAuthorship W2000591092A5013510867 @default.
• W2000591092 hasAuthorship W2000591092A5018566130 @default.
• W2000591092 hasAuthorship W2000591092A5026222617 @default.
• W2000591092 hasAuthorship W2000591092A5027263885 @default.
• W2000591092 hasAuthorship W2000591092A5030047468 @default.
• W2000591092 hasAuthorship W2000591092A5036033583 @default.
• W2000591092 hasAuthorship W2000591092A5041461271 @default.
• W2000591092 hasAuthorship W2000591092A5052083140 @default.
• W2000591092 hasAuthorship W2000591092A5055302272 @default.
• W2000591092 hasAuthorship W2000591092A5058790744 @default.
• W2000591092 hasAuthorship W2000591092A5068016936 @default.
• W2000591092 hasAuthorship W2000591092A5088521783 @default.
• W2000591092 hasConcept C113196181 @default.
• W2000591092 hasConcept C115624301 @default.
• W2000591092 hasConcept C115645028 @default.
• W2000591092 hasConcept C120665830 @default.
• W2000591092 hasConcept C121332964 @default.
• W2000591092 hasConcept C170751736 @default.
• W2000591092 hasConcept C178790620 @default.
• W2000591092 hasConcept C185039092 @default.
• W2000591092 hasConcept C185592680 @default.
• W2000591092 hasConcept C192562407 @default.
• W2000591092 hasConcept C207114421 @default.
• W2000591092 hasConcept C2781442258 @default.
• W2000591092 hasConcept C44280652 @default.
• W2000591092 hasConcept C50515024 @default.

• next