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Crystal chemistry and location of hydrogen atoms in prehnite

Published online by Cambridge University Press:  05 July 2018

T. A. Detrie ,
N. L. Ross ,
R. J. Angel  and
M. D. Welch
T. A. Detrie
Affiliation:
Crystallography Laboratory, Department of Geosciences, Virginia Polytechnic Institute and State University, Blacksburg, VA 24061, USA
N. L. Ross
Affiliation:
Crystallography Laboratory, Department of Geosciences, Virginia Polytechnic Institute and State University, Blacksburg, VA 24061, USA
R. J. Angel
Affiliation:
Crystallography Laboratory, Department of Geosciences, Virginia Polytechnic Institute and State University, Blacksburg, VA 24061, USA
M. D. Welch
Affiliation:
Department of Mineralogy, The Natural History Museum, Cromwell Road, London SW7 5BD, UK
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Abstract

The structure of prehnite Ca2Al(AlSi3O10)(OH)2, including H positions, has been determined by a combination of single-crystal X-ray diffraction and neutron powder diffraction on four natural samples. The symmetry of the average structure with Al/Si disordered at the T2 siteis Pncm. However, for four of the crystals studied, numerous violations of the n- and c-glide reflection conditions indicate lower symmetry corresponding to space groups P2cm and P2/n and Al-Si ordered structures, possibly as domains of different symmetries and ordering within a single crystal. Time-of-flight neutron powder diffraction was carried out on a sample from Mali at 293 K and 2 K. The structure was refined in space group Pncm by Rietveld analysis. Although it was not possible to locate the missing H using the 293 K neutron data, these data were used to refine the H position located approximately by single-crystal XRD and to refine Uiso. For the 2 K neutron powder diffraction data, H was located directly by difference-Fourier synthesis and its refined position found to be in close agreement with that obtained by the combined XRD/neutron 293 K dataset.

Keywords

prehnitecrystal chemistryhydrogenneutron diffractionXRDRietveld
Type
Research Article
Information
Mineralogical Magazine , Volume 72 , Issue 6 , December 2008 , pp. 1163 - 1179
Copyright
Copyright © The Mineralogical Society of Great Britain and Ireland 2008

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