Document Detail


Single-crystal neutron diffraction study of beta-Cs3(HSO4)2
MedLine Citation:
PMID:  10927369     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
The structure of beta-Cs(3)(HSO(4))(2)[H(2-x)(S(x)P(1-x))O(4)] has been examined by single-crystal neutron diffraction at 15 K. The compound crystallizes in space group C2/c and contains four formula units in the unit cell, with lattice parameters a = 19.769 (9), b = 7.685 (2), c = 8.858 (3) Å and beta = 100.60 (4) degrees. Refinement of P, S and H site occupancies indicated that the value of x (in the stoichiometry) is 0.500 (6). This, together with the unit-cell volume of 1322.8 (14) Å(3), implies a density of 3.463 Mg m(-3). The structure contains zigzag rows of XO(4) anions, where X = P or S, that alternate, in a checkerboard fashion, with zigzag rows of Cs cations. Moreover, there is one proton site, H(3), with an occupancy of 0.25 and one X-atom site, X(1), that is occupied by 0.5 P and 0.5 S. These features are in general agreement with a previous X-ray structure determination carried out at 298 K. In contrast to the X-ray study, however, it was found that two different structural models adequately fit the diffraction data. In the first model, the proton vacancies and the P atoms were assumed to be randomly distributed over the H(3) and X(1) sites, respectively, and to have no impact on the local structure. In the second model, several atoms were assigned split occupancies over two neighboring sites, to reflect the presence or absence of a proton vacancy, and the presence of P or S on the X(1) site. Refinement assuming the first model, in which anisotropic displacement parameters for 12 of 14 atom sites in the asymmetric unit were employed, yielded residuals wR(F(2)) = 0.084 and wR(F) = 0.038. For the second model, in which anisotropic displacement parameters were utilized for only the five atoms that were not split relative to the first model, the residuals were wR(F(2)) = 0.081 and wR(F) = 0.036.
Authors:
Haile; Klooster
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Publication Detail:
Type:  JOURNAL ARTICLE    
Journal Detail:
Title:  Acta crystallographica. Section B, Structural science     Volume:  55     ISSN:  1600-5740     ISO Abbreviation:  Acta Crystallogr., B     Publication Date:  1999 Jun 
Date Detail:
Created Date:  2000-08-04     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  8403252     Medline TA:  Acta Crystallogr B     Country:  -    
Other Details:
Languages:  ENG     Pagination:  285-296     Citation Subset:  -    
Affiliation:
Materials Science, 138-78, California Institute of Technology, Pasadena, CA 91125, USA. smhaile@hyperfine.caltech.edu
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