FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2061374541> ?p ?o ?g. }

• W2061374541 endingPage "1120" @default.
• W2061374541 startingPage "1109" @default.
• W2061374541 abstract "The experimental electron-density distribution of potassium iron disulfide, ${mathrm{KFeS}}_{2}$, has been determined from high-resolution single-crystal x-ray intensity measurements collected with Ag Kensuremath{alpha} radiation to a resolution of (sinensuremath{theta})/ensuremath{lambda}=1.30 A${r{}}^{mathrm{ensuremath{-}}1}$. The structure of ${mathrm{KFeS}}_{2}$ consists of parallel chains of edge-sharing ${mathrm{FeS}}_{4}$ tetrahedra extending along the c-axis. In addition to the conventional structural parameters, multipole deformation functions and third- and fourth-cumulant anharmonic thermal parameters were included in some least-squares refinements. In all cases, inclusion of anharmonic thermal vibration parameters yielded significantly better fits to the x-ray data. From the experimental multipole population parameters of the iron atom, apparent d-orbital occupancies and the number of unpaired 3${d}_{ensuremath{uparrow}}$ electrons have been estimated within the crystal-field approximation and the assumption that a minimal basis set of atomic d orbitals is adequate for the d electrons. The values obtained for the number of 3${d}_{ensuremath{uparrow}}$ electrons from various refinements of the x-ray data agree well with values deduced from previous magnetic-susceptibility measurements and from theoretical calculations. The crystal-field splitting of the iron d orbitals and the ensuing asphericity is clearly evident in the experimental electron-density maps. The electric field gradient at the iron nucleus, calculated from the x-ray multipole parameters due to the slightly distorted (${D}_{2d}$) tetrahedral crystal field, predicts a quadrupole splitting of ensuremath{Delta}${E}_{mathrm{QS}=3.3(10}$) mm/sec, somewhat larger than observed in Mossbauer experiments (ensuremath{Delta}${E}_{mathrm{QS}=0.53}$ mm/sec). The major contribution to the electric field gradient comes from the valence-electron distribution, which is consistent with the observed asphericity of electron density around iron." @default.
• W2061374541 created "2016-06-24" @default.
• W2061374541 creator A5022647638 @default.
• W2061374541 creator A5042270222 @default.
• W2061374541 date "1988-01-15" @default.
• W2061374541 modified "2023-09-27" @default.
• W2061374541 title "Experimental electron-density-distribution study of potassium iron disulfide, a low-dimensional material" @default.
• W2061374541 cites W1503865787 @default.
• W2061374541 cites W1973669787 @default.
• W2061374541 cites W1976675196 @default.
• W2061374541 cites W1984272754 @default.
• W2061374541 cites W1987914975 @default.
• W2061374541 cites W1998114881 @default.
• W2061374541 cites W2001578156 @default.
• W2061374541 cites W2004596196 @default.
• W2061374541 cites W2008911593 @default.
• W2061374541 cites W2011624427 @default.
• W2061374541 cites W2013437091 @default.
• W2061374541 cites W2015434140 @default.
• W2061374541 cites W2016078561 @default.
• W2061374541 cites W2025090071 @default.
• W2061374541 cites W2027894039 @default.
• W2061374541 cites W2029311810 @default.
• W2061374541 cites W2030871449 @default.
• W2061374541 cites W2035889328 @default.
• W2061374541 cites W2036819379 @default.
• W2061374541 cites W2037111323 @default.
• W2061374541 cites W2037308395 @default.
• W2061374541 cites W2040856650 @default.
• W2061374541 cites W2053420219 @default.
• W2061374541 cites W2054724299 @default.
• W2061374541 cites W2056235256 @default.
• W2061374541 cites W2059128055 @default.
• W2061374541 cites W2068047412 @default.
• W2061374541 cites W2068266547 @default.
• W2061374541 cites W2071278571 @default.
• W2061374541 cites W2078405083 @default.
• W2061374541 cites W2081132910 @default.
• W2061374541 cites W2084311132 @default.
• W2061374541 cites W2087178879 @default.
• W2061374541 cites W2091073792 @default.
• W2061374541 cites W2121442105 @default.
• W2061374541 cites W2146743772 @default.
• W2061374541 cites W2150899448 @default.
• W2061374541 cites W3024498521 @default.
• W2061374541 cites W4231960227 @default.
• W2061374541 cites W4252160079 @default.
• W2061374541 doi "https://doi.org/10.1103/physrevb.37.1109" @default.
• W2061374541 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/9944617" @default.
• W2061374541 hasPublicationYear "1988" @default.
• W2061374541 type Work @default.
• W2061374541 sameAs 2061374541 @default.
• W2061374541 citedByCount "16" @default.
• W2061374541 countsByYear W20613745412012 @default.
• W2061374541 countsByYear W20613745412014 @default.
• W2061374541 countsByYear W20613745412015 @default.
• W2061374541 countsByYear W20613745412016 @default.
• W2061374541 countsByYear W20613745412017 @default.
• W2061374541 countsByYear W20613745412018 @default.
• W2061374541 countsByYear W20613745412020 @default.
• W2061374541 countsByYear W20613745412021 @default.
• W2061374541 countsByYear W20613745412022 @default.
• W2061374541 crossrefType "journal-article" @default.
• W2061374541 hasAuthorship W2061374541A5022647638 @default.
• W2061374541 hasAuthorship W2061374541A5042270222 @default.
• W2061374541 hasConcept C121332964 @default.
• W2061374541 hasConcept C125485243 @default.
• W2061374541 hasConcept C147120987 @default.
• W2061374541 hasConcept C147724859 @default.
• W2061374541 hasConcept C149635348 @default.
• W2061374541 hasConcept C184779094 @default.
• W2061374541 hasConcept C185592680 @default.
• W2061374541 hasConcept C189394030 @default.
• W2061374541 hasConcept C26873012 @default.
• W2061374541 hasConcept C39984356 @default.
• W2061374541 hasConcept C41008148 @default.
• W2061374541 hasConcept C52765159 @default.
• W2061374541 hasConcept C58312451 @default.
• W2061374541 hasConcept C62520636 @default.
• W2061374541 hasConcept C8010536 @default.
• W2061374541 hasConceptScore W2061374541C121332964 @default.
• W2061374541 hasConceptScore W2061374541C125485243 @default.
• W2061374541 hasConceptScore W2061374541C147120987 @default.
• W2061374541 hasConceptScore W2061374541C147724859 @default.
• W2061374541 hasConceptScore W2061374541C149635348 @default.
• W2061374541 hasConceptScore W2061374541C184779094 @default.
• W2061374541 hasConceptScore W2061374541C185592680 @default.
• W2061374541 hasConceptScore W2061374541C189394030 @default.
• W2061374541 hasConceptScore W2061374541C26873012 @default.
• W2061374541 hasConceptScore W2061374541C39984356 @default.
• W2061374541 hasConceptScore W2061374541C41008148 @default.
• W2061374541 hasConceptScore W2061374541C52765159 @default.
• W2061374541 hasConceptScore W2061374541C58312451 @default.
• W2061374541 hasConceptScore W2061374541C62520636 @default.
• W2061374541 hasConceptScore W2061374541C8010536 @default.
• W2061374541 hasIssue "3" @default.
• W2061374541 hasLocation W20613745411 @default.
• W2061374541 hasLocation W20613745412 @default.

• next