FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4386084315> ?p ?o ?g. }

• W4386084315 abstract "In this study, we present the results of a search for new stable structures of SrC 2$$ {}_2 $$ O 5$$ {}_5 $$ and BaC 2$$ {}_2 $$ O 5$$ {}_5 $$ in the pressure range of 0-100 GPa based on the density functional theory and crystal structure prediction approaches. We have shown that the recently synthesized pyrocarbonate structure SrC 2$$ {}_2 $$ O 5$$ {}_5 $$ - P21/c$$ P{2}_1/c $$ is thermodynamically stable for both SrC 2$$ {}_2 $$ O 5$$ {}_5 $$ and BaC 2$$ {}_2 $$ O 5$$ {}_5 $$ . Thus, SrC 2$$ {}_2 $$ O 5$$ {}_5 $$ - P21/c$$ P{2}_1/c $$ is stable relative to decomposition reaction above 10 GPa, while the lower-pressure stability limit for BaC 2$$ {}_2 $$ O 5$$ {}_5 $$ - P21/c$$ P{2}_1/c $$ is 5 GPa, which is the lowest value for the formation of pyrocarbonates. For SrC 2$$ {}_2 $$ O 5$$ {}_5 $$ , the following polymorphic transitions were found with increasing pressure: P21/c→Fdd2$$ P{2}_1/cto Fdd2 $$ at 40 GPa and 1000 K, Fdd2→C2$$ Fdd2to C2 $$ at 90 GPa and 1000 K. SrC 2$$ {}_2 $$ O 5$$ {}_5 $$ - Fdd2$$ Fdd2 $$ and SrC 2$$ {}_2 $$ O 5$$ {}_5 $$ - C2$$ C2 $$ are characterized by the framework and layered structures of [CO 4$$ {}_4 $$ ] 4-$$ {}^{4-} $$ tetrahedra, respectively. For BaC 2$$ {}_2 $$ O 5$$ {}_5 $$ , with increasing pressure, decomposition of BaC 2$$ {}_2 $$ O 5$$ {}_5 $$ - P21/c$$ P{2}_1/c $$ into BaCO 3$$ {}_3 $$ and CO 2$$ {}_2 $$ is observed at 34 GPa without any polymorphic transitions." @default.
• W4386084315 created "2023-08-24" @default.
• W4386084315 creator A5009024816 @default.
• W4386084315 creator A5020488857 @default.
• W4386084315 creator A5042707025 @default.
• W4386084315 creator A5076658031 @default.
• W4386084315 date "2023-08-23" @default.
• W4386084315 modified "2023-10-06" @default.
• W4386084315 title "Crystal structures and <i>P–T</i> phase diagrams of SrC2$$ {}_2 $$O5$$ {}_5 $$ and BaC2$$ {}_2 $$O5$$ {}_5 $$" @default.
• W4386084315 cites W1975342606 @default.
• W4386084315 cites W1981368803 @default.
• W4386084315 cites W1983077902 @default.
• W4386084315 cites W2007395042 @default.
• W4386084315 cites W2017783136 @default.
• W4386084315 cites W2024330948 @default.
• W4386084315 cites W2037902234 @default.
• W4386084315 cites W2051581828 @default.
• W4386084315 cites W2057602271 @default.
• W4386084315 cites W2058742631 @default.
• W4386084315 cites W2075610867 @default.
• W4386084315 cites W2083222334 @default.
• W4386084315 cites W2139062161 @default.
• W4386084315 cites W2312906711 @default.
• W4386084315 cites W2314408133 @default.
• W4386084315 cites W2325576101 @default.
• W4386084315 cites W2330266625 @default.
• W4386084315 cites W2570207064 @default.
• W4386084315 cites W2735339510 @default.
• W4386084315 cites W2886725850 @default.
• W4386084315 cites W2896435814 @default.
• W4386084315 cites W3035313137 @default.
• W4386084315 cites W3038025793 @default.
• W4386084315 cites W3124042735 @default.
• W4386084315 cites W3129050542 @default.
• W4386084315 cites W3141952991 @default.
• W4386084315 cites W3152844575 @default.
• W4386084315 cites W3178201854 @default.
• W4386084315 cites W3200712780 @default.
• W4386084315 cites W3211690519 @default.
• W4386084315 cites W4205363587 @default.
• W4386084315 cites W4206397851 @default.
• W4386084315 cites W4210943606 @default.
• W4386084315 cites W4283265238 @default.
• W4386084315 cites W4292858557 @default.
• W4386084315 cites W4294316080 @default.
• W4386084315 cites W4297267192 @default.
• W4386084315 cites W4319316284 @default.
• W4386084315 cites W832976576 @default.
• W4386084315 doi "https://doi.org/10.1002/jcc.27210" @default.
• W4386084315 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/37610074" @default.
• W4386084315 hasPublicationYear "2023" @default.
• W4386084315 type Work @default.
• W4386084315 citedByCount "1" @default.
• W4386084315 countsByYear W43860843152023 @default.
• W4386084315 crossrefType "journal-article" @default.
• W4386084315 hasAuthorship W4386084315A5009024816 @default.
• W4386084315 hasAuthorship W4386084315A5020488857 @default.
• W4386084315 hasAuthorship W4386084315A5042707025 @default.
• W4386084315 hasAuthorship W4386084315A5076658031 @default.
• W4386084315 hasBestOaLocation W43860843151 @default.
• W4386084315 hasConcept C115624301 @default.
• W4386084315 hasConcept C124681953 @default.
• W4386084315 hasConcept C178790620 @default.
• W4386084315 hasConcept C185592680 @default.
• W4386084315 hasConcept C71240020 @default.
• W4386084315 hasConcept C8010536 @default.
• W4386084315 hasConceptScore W4386084315C115624301 @default.
• W4386084315 hasConceptScore W4386084315C124681953 @default.
• W4386084315 hasConceptScore W4386084315C178790620 @default.
• W4386084315 hasConceptScore W4386084315C185592680 @default.
• W4386084315 hasConceptScore W4386084315C71240020 @default.
• W4386084315 hasConceptScore W4386084315C8010536 @default.
• W4386084315 hasFunder F4320324099 @default.
• W4386084315 hasLocation W43860843151 @default.
• W4386084315 hasLocation W43860843152 @default.
• W4386084315 hasOpenAccess W4386084315 @default.
• W4386084315 hasPrimaryLocation W43860843151 @default.
• W4386084315 hasRelatedWork W1969215021 @default.
• W4386084315 hasRelatedWork W1969352129 @default.
• W4386084315 hasRelatedWork W1984275137 @default.
• W4386084315 hasRelatedWork W2045757565 @default.
• W4386084315 hasRelatedWork W2083548216 @default.
• W4386084315 hasRelatedWork W2313486456 @default.
• W4386084315 hasRelatedWork W2315457165 @default.
• W4386084315 hasRelatedWork W2711806730 @default.
• W4386084315 hasRelatedWork W2950083354 @default.
• W4386084315 hasRelatedWork W3043749580 @default.
• W4386084315 isParatext "false" @default.
• W4386084315 isRetracted "false" @default.
• W4386084315 workType "article" @default.