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• W2950366284 abstract "Re-examination of the mercury-rich regions of the Ca-Hg and Sr-Hg phase diagrams has shown that the phases previously identified as AHg 3.6 should be reformulated as A(11-x) Hg(54+x) (A = Ca, Sr). The crystal structures for representative members of these A 11- x Hg 54+ x phases were determined from single-crystal X-ray diffraction data (Pearson symbol hP65, space group P6; a = 13.389(1) A, c = 9.615(1) A for Ca(10.92(2))Hg(54.08) (x = 0.08(2)); a = 13.602(2) A, c = 9.818(1) A for Sr(10.48(4))Hg(54.52) ( x = 0.52(4))) and confirmed by powder Rietveld refinements ( R B = 0.020 for Ca(10.7(2))Hg(54.3) and 0.014 for Sr(10.7(3))Hg(54.3)). Diverse coordination polyhedra surround the A (CN14-16, multiply capped pentagonal or hexagonal prisms as well as Friauf polyhedra) and Hg atoms (CN11-13, pentacapped trigonal prisms and icosahedra). Partial disorder of Hg into one of the A sites accounts for the nonstoichiometry in the A(11-x)Hg(54+ x) phases. If this disordered A site is completely occupied by Hg atoms, the composition is constrained to a maximum of x = 2 in A(11-x)Hg(54+ x), corresponding to a small homogeneity range of A(0.14-0.17)Hg(0.86-0.83); the true homogeneity range is likely narrower. The structure can be regarded as being built up from a stacking of triangular nets with hexagonal voids that are filled with single atoms or various clusters. In particular, the presence of triangular Hg 3 clusters in ordered orientations distinguishes this structure from that of the related Gd 14Ag 51-type structure, in which triangular Ag 3 clusters are in disordered orientations. Band structure calculations reveal a small degree of electron transfer from the A to Hg atoms, supporting the presence of a partially anionic mercuride substructure." @default.
• W2950366284 created "2019-06-27" @default.
• W2950366284 creator A5009856695 @default.
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• W2950366284 date "2008-01-19" @default.
• W2950366284 modified "2023-10-16" @default.
• W2950366284 title "Alkaline-Earth Metal Mercury Intermetallics <i>A</i>_{11−<i>x</i>}Hg_54+<i>x</i> (<i>A</i> = Ca, Sr)" @default.
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• W2950366284 doi "https://doi.org/10.1021/ic7015148" @default.
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