FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2964202031> ?p ?o ?g. }

• W2964202031 endingPage "10322" @default.
• W2964202031 startingPage "10313" @default.
• W2964202031 abstract "Electropositive metals such as the alkaline earths or lanthanides are generally assumed to act largely as spectator cations in solid state compounds. In polar intermetallic phases, atoms of such elements are indeed often placed at the peripheries of anions or polyanionic fragments. However, they also show a pronounced tendency to cluster with each other in these peripheral regions in a manner suggestive of multicenter bonding. In this Article, we theoretically investigate the bonding schemes that underlie these cationic cluster arrangements, focusing on CaCu (whose two polymorphs are based on the intergrowth of the FeB- and CrB-types) and Ca2Cu (a Ca-intercalated derivative of CaCu). The structures of these phases are based on Cu zigzag chains embedded in matrices of Ca atoms arranged into increasingly well-developed fragments of closest-packed arrangements. Using reversed approximation Molecular Orbital (raMO) analysis, the Cu chains of both structures are revealed to be connected via nearly fully occupied Cu-Cu isolobal σ-bonds, such that the Cu atoms control 11.67 of the 13 and 15 electrons/formula unit of CaCu and Ca2Cu, respectively. Most of the remaining electrons are drawn to multicenter bonding functions in the Ca sublattices despite the availability of additional Cu 4p orbitals, indicating that the electronegativity difference between Ca and Cu is insufficient to achieve formal Cu oxidation states far beyond -1. The metallic nature of the Ca-based bonding subsystem is reflected in the raMO analysis by a plurality of resonance structures that can be generated from the occupied crystal orbitals. Across these bonding schemes, a separation of the electronic structure into largely self-contained Ca-Ca and Ca-Cu states is a consistent theme. This modularity in the bonding can be correlated to the ease with which this and related systems rearrange FeB- and CrB-type features, which may provide clues to identifying other intermetallic families with similar degrees of structural versatility." @default.
• W2964202031 created "2019-07-30" @default.
• W2964202031 creator A5007812423 @default.
• W2964202031 creator A5025005638 @default.
• W2964202031 creator A5065931434 @default.
• W2964202031 date "2019-07-24" @default.
• W2964202031 modified "2023-10-16" @default.
• W2964202031 title "Cation Clustering in Intermetallics: The Modular Bonding Schemes of CaCu and Ca₂Cu" @default.
• W2964202031 cites W1905988330 @default.
• W2964202031 cites W1969453845 @default.
• W2964202031 cites W1970127494 @default.
• W2964202031 cites W1979413875 @default.
• W2964202031 cites W1979544533 @default.
• W2964202031 cites W1981368803 @default.
• W2964202031 cites W1986095086 @default.
• W2964202031 cites W1988440691 @default.
• W2964202031 cites W1990496069 @default.
• W2964202031 cites W1993262641 @default.
• W2964202031 cites W1995696119 @default.
• W2964202031 cites W2007395042 @default.
• W2964202031 cites W2013543642 @default.
• W2964202031 cites W2013941247 @default.
• W2964202031 cites W2026975368 @default.
• W2964202031 cites W2037326579 @default.
• W2964202031 cites W2038059896 @default.
• W2964202031 cites W2039601813 @default.
• W2964202031 cites W2041790582 @default.
• W2964202031 cites W2042938036 @default.
• W2964202031 cites W2043666186 @default.
• W2964202031 cites W2048135370 @default.
• W2964202031 cites W2052512097 @default.
• W2964202031 cites W2054704030 @default.
• W2964202031 cites W2056512562 @default.
• W2964202031 cites W2058287384 @default.
• W2964202031 cites W2088043604 @default.
• W2964202031 cites W2088046034 @default.
• W2964202031 cites W2093294176 @default.
• W2964202031 cites W2097832646 @default.
• W2964202031 cites W2124976598 @default.
• W2964202031 cites W2199294535 @default.
• W2964202031 cites W2282942319 @default.
• W2964202031 cites W2327821877 @default.
• W2964202031 cites W2333248707 @default.
• W2964202031 cites W2334759472 @default.
• W2964202031 cites W2525221828 @default.
• W2964202031 cites W2603728240 @default.
• W2964202031 cites W2719465998 @default.
• W2964202031 cites W2740855366 @default.
• W2964202031 cites W2913867249 @default.
• W2964202031 cites W2950156926 @default.
• W2964202031 cites W2950448851 @default.
• W2964202031 cites W2952668799 @default.
• W2964202031 cites W4242050433 @default.
• W2964202031 doi "https://doi.org/10.1021/acs.inorgchem.9b01486" @default.
• W2964202031 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/31339698" @default.
• W2964202031 hasPublicationYear "2019" @default.
• W2964202031 type Work @default.
• W2964202031 sameAs 2964202031 @default.
• W2964202031 citedByCount "3" @default.
• W2964202031 countsByYear W29642020312019 @default.
• W2964202031 countsByYear W29642020312020 @default.
• W2964202031 countsByYear W29642020312023 @default.
• W2964202031 crossrefType "journal-article" @default.
• W2964202031 hasAuthorship W2964202031A5007812423 @default.
• W2964202031 hasAuthorship W2964202031A5025005638 @default.
• W2964202031 hasAuthorship W2964202031A5065931434 @default.
• W2964202031 hasConcept C121332964 @default.
• W2964202031 hasConcept C139358910 @default.
• W2964202031 hasConcept C147120987 @default.
• W2964202031 hasConcept C164866538 @default.
• W2964202031 hasConcept C177293861 @default.
• W2964202031 hasConcept C178790620 @default.
• W2964202031 hasConcept C180577832 @default.
• W2964202031 hasConcept C185592680 @default.
• W2964202031 hasConcept C189394030 @default.
• W2964202031 hasConcept C193772553 @default.
• W2964202031 hasConcept C198179714 @default.
• W2964202031 hasConcept C199360897 @default.
• W2964202031 hasConcept C27501479 @default.
• W2964202031 hasConcept C2778591166 @default.
• W2964202031 hasConcept C2780026712 @default.
• W2964202031 hasConcept C32909587 @default.
• W2964202031 hasConcept C38823869 @default.
• W2964202031 hasConcept C41008148 @default.
• W2964202031 hasConcept C544153396 @default.
• W2964202031 hasConcept C62520636 @default.
• W2964202031 hasConcept C8010536 @default.
• W2964202031 hasConceptScore W2964202031C121332964 @default.
• W2964202031 hasConceptScore W2964202031C139358910 @default.
• W2964202031 hasConceptScore W2964202031C147120987 @default.
• W2964202031 hasConceptScore W2964202031C164866538 @default.
• W2964202031 hasConceptScore W2964202031C177293861 @default.
• W2964202031 hasConceptScore W2964202031C178790620 @default.
• W2964202031 hasConceptScore W2964202031C180577832 @default.
• W2964202031 hasConceptScore W2964202031C185592680 @default.
• W2964202031 hasConceptScore W2964202031C189394030 @default.
• W2964202031 hasConceptScore W2964202031C193772553 @default.
• W2964202031 hasConceptScore W2964202031C198179714 @default.

• next