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Mineralogical Magazine; June 2002; v. 66; no. 3; p. 441-449; DOI: 10.1180/0026461026630040
© 2002 Mineralogical Society of Great Britain and Ireland
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Refinement of hydrogen positions in natural chondrodite by powder neutron diffraction: implications for the stability of humite minerals

A. J. Berry1 and M. James2

1 Research School of Earth Sciences, Australian National University, Canberra, ACT 0200, Australia
2 Neutron Scattering Group, Building 58, Australian Nuclear Science and Technology Organisation, PMB 1, Menai NSW 2234, Australia

* E-mail: Andrew.Berry{at}anu.edu.au

The structure of a natural sample of chondrodite (Mg4.89Fe0.07Si2.04O8F1.54(OH)0.46) was refined using powder neutron diffraction data and the Rietveld technique (P21/b; Z = 2; a = 4.7204(1) Å; b = 10.2360(3) Å; c = 7.8252(2) Å; {alpha} = 109.11(1)°; V = 357.26(2) Å 3). Hydrogen was found to occupy the H1 site. The significance of hydrogen at this site is discussed in terms of hydrogen-bond stabilization of humite structures containing varying amounts of OH, F and Ti. Arguments are proposed as to why the F and Ti contents of natural humites usually result in only one H per formula unit when there is no crystal-chemical reason why fully hydrated samples should not be favoured.

KEYWORDS: powder neutron diffraction, chondrodite, Rietveld refinement, humite minerals






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