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Neutron powder diffraction experiments were performed on highly deuterated calcium iodate monohydrate (bruggenite) to examine possible H/D enrichment effects. The title compound is built up of distorted CaO8 quadratic antiprisms. The iodate ions form layers parallel to (100), revealing relatively short interionic I...O distances of 3.02 and 2.90 Å. The water molecules are trigonally planar coordinated (2 IO3, 1 Ca2+, site symmetry C1), forming asymmetric hydrogen bonds of different strength to adjacent iodate ions. Deviation from random distribution of the hydrogen atoms has been established.

Supporting information

rtv

Rietveld powder data file (CIF format)
Supplementary material

cif

Crystallographic Information File (CIF)
Contains datablocks global, caio321w

-1

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