Neutron-diffraction refinement of the crystal structure of barium chlorate monohydrate Ba(ClO₃)₂-H₂O

Abstract

A single-crystal neutron-diffraction study has been made to determine the shape and coordination of the water molecule in Ba(ClO₃)₂-H₂O. The intensities of 557 neutron reflections-partial three-dimensional data with sinθ /λ ≤ 0.80-have been measured, and the structure has been refined to an R factor of 0.080. Although the earlier x-ray structure is basically correct, there are significant differences in the two sets of structural parameters. The structure contains O_ω -H-O(2) hydrogen bonds of length 2.891± 0.014Å , in which the O_ω-H distance is 0.958±0.011 Å (corrected for thermal motion) and the angle O_ω-H---O(2) is 163.6±0.9°. The orientations of the interproton vectors found in the present study agree with those determined by the proton magnetic resonance method to within 2.5°.