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Figure 2
(a) Bond-valence sum at the Cl and H sites of various hydroxychloride structures specified by their ICSD entry number, before (filled red bars) and after parameter optimization (open black bars). Blue diamonds mark data points used for parameter refinement. (b) Bond valence as a function of bond distance. Red represents H/Cl, black represents O/H. The dashed and the dot–dashed curves show the respective functions with the initial set of parameters. This figure is in color in the electronic version of this paper.

Journal logoSTRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS
ISSN: 2052-5206
Volume 63| Part 1| January 2007| Pages 157-160
doi:10.1107/S0108768106053870
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