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Crystal structure refinement and electron density distribution in diaspore

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Abstract

Diaspore from Dilln, Hungary, AlOOH, is orthorhombic with space group Pbnm, a=4.4007(6), b=9.4253(13), c=2.8452(3) Å, and Z=4. The crystal structure and electron distribution have been refined from 791 graphite-monochromatized MoKα data (maximum 2θ=130°) to R=0.035 (R w =0.029). Difference maps show substantial electron density ascribed to covalent bonding in the hydroxyl group, O(2)-H, but no residual density is observed along the Al-O(1,2) bonds. An analysis of the charge distribution implies net charges of +1.47(26), −1.08(16), −0.59(13) and +0.20(5) for Al, O(1), O(2) and H respectively. Semi-empirical molecular orbital calculations of the Hückel type agree with the experimentally determined atomic charge distribution and also allow a rationalization of the observed bond length variations.

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  1. CSIRO Division of Mineral Chemistry, P.O. Box 124, 3207, Port Melbourne, Victoria, Australia

    Roderick J. Hill

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Hill, R.J. Crystal structure refinement and electron density distribution in diaspore. Phys Chem Minerals 5, 179–200 (1979). https://doi.org/10.1007/BF00307552

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