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• W3044272752 endingPage "11095" @default.
• W3044272752 startingPage "11089" @default.
• W3044272752 abstract "The quaternary rare-earth-metal hafnium copper arsenides REHfCu2+δAs3 (where RE = La-Nd; δ ≈ 0.17) were obtained by direct reactions of the elements at 1073 K. They adopt a noncentrosymmetric orthorhombic crystal structure (space group Pmn21; a = 397.73(3)-392.37(2) pm, b = 1062.68(8)-1055.23(6) pm, c = 1307.25(9)-1291.40(7) pm for RE = La-Nd), which can be considered to be a Cu-deficient superstructure of the ternary Zr2Ni3P3-type structure found among metal-rich pnictides with a metal-to-nonmetal ratio close or equal to 2:1. The RE atoms occupy trigonal prismatic (CN6) and monocapped trigonal prismatic (CN7) sites, the latter resulting from the occurrence of Cu vacancies, the Hf atoms occupy octahedral sites (CN6), and the Cu atoms occupy tetrahedral sites (CN4). Band structure calculations on idealized models LaHfCu2As3 and LaHfCu2.5As3 suggest that the bonding situation improves by fractional occupation of the Cu3 site via depopulation of antibonding Cu-As states." @default.
• W3044272752 created "2020-07-29" @default.
• W3044272752 creator A5020249994 @default.
• W3044272752 creator A5074696645 @default.
• W3044272752 date "2020-07-23" @default.
• W3044272752 modified "2023-10-16" @default.
• W3044272752 title "Quaternary Arsenides REHfCu_2+δAs₃ (RE = La–Nd; δ ≈ 0.17): Superstructures of the Zr₂Ni₃P₃-Type Structure" @default.
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• W3044272752 doi "https://doi.org/10.1021/acs.inorgchem.0c01587" @default.
• W3044272752 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/32700899" @default.
• W3044272752 hasPublicationYear "2020" @default.
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