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Title: Hydrogen in polar intermetallics: Syntheses and structures of the ternary Ca{sub 5}Bi{sub 3}D{sub 0.93}, Yb{sub 5}Bi{sub 3}H{sub x}, and Sm{sub 5}Bi{sub 3}H{sub a}pprox{sub 1} by powder neutron or single crystal X-ray diffraction

The syntheses of the title compounds are described in detail. Structural characterizations from refinements of single crystal X-ray diffraction data for Yb{sub 5}Bi{sub 3}H{sub x} and Sm{sub 5}Bi{sub 3}H{sub a}pprox{sub 1} and of powder neutron diffraction data for Ca{sub 5}Bi{sub 3}D{sub 0.93(3)} are reported. These confirm that all three crystallize with the heavy atom structure type of beta-Yb{sub 5}Sb{sub 3}, and the third gives the first proof that the deuterium lies in the center of nominal calcium tetrahedra, isostructural with the Ca{sub 5}Sb{sub 3}F-type structure. These Ca and Yb phases are particularly stable with respect to dissociation to Mn{sub 5}Si{sub 3}-type product plus H{sub 2}. Some contradictions in the literature regarding Yb{sub 5}Sb{sub 3} and Yb{sub 5}Sb{sub 3}H{sub x} phases are considered in terms of adventitious hydrogen impurities that are generated during reactions in fused silica containers at elevated temperatures. - Graphical abstract: The structure of Ca{sub 5}Bi{sub 3}H{sub 0.93} occurs in the novel Ca{sub 5}Sb{sub 3}F structure type with D centered in the shaded calcium tetrahedra.
Authors:
 [1] ; ;  [2] ;  [1]
  1. Department of Chemistry and Ames Laboratory-DOE, Iowa State University, Ames, IA 50011 (United States)
  2. Department of Physics and Ames Laboratory-DOE, Iowa State University, Ames, IA 50011 (United States)
Publication Date:
OSTI Identifier:
21372456
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Solid State Chemistry; Journal Volume: 183; Journal Issue: 1; Other Information: DOI: 10.1016/j.jssc.2009.10.024; PII: S0022-4596(09)00508-8; Copyright (c) 2009 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; BISMUTH COMPOUNDS; CALCIUM COMPOUNDS; DEUTERIDES; DISSOCIATION; HYDRIDES; HYDROGEN; INTERMETALLIC COMPOUNDS; INTERSTITIALS; MONOCRYSTALS; NEUTRON DIFFRACTION; SAMARIUM COMPOUNDS; SILICA; SYNTHESIS; X-RAY DIFFRACTION; YTTERBIUM COMPOUNDS ALKALINE EARTH METAL COMPOUNDS; ALLOYS; COHERENT SCATTERING; CRYSTAL DEFECTS; CRYSTAL STRUCTURE; CRYSTALS; DEUTERIUM COMPOUNDS; DIFFRACTION; ELEMENTS; HYDROGEN COMPOUNDS; MINERALS; NONMETALS; OXIDE MINERALS; POINT DEFECTS; RARE EARTH COMPOUNDS; SCATTERING