Quick
Search: 		  
advanced search
 GSW Home   GeoRef Home   My GSW Alerts   Contact GSW   About GSW   Journals List   Help 
American Mineralogist house ad
JOURNAL HOME HELP CONTACT PUBLISHER SUBSCRIBE ARCHIVE SEARCH TABLE OF CONTENTS
American Mineralogist; November 2000; v. 85; no. 11-12; p. 1706-1715
© 2000 Mineralogical Society of America
This Article
Right arrow Figures Only
Right arrow Full Text
Right arrow Full Text (PDF)
Right arrow Alert me when this article is cited
Right arrow Alert me if a correction is posted
Right arrow Citation Map
Services
Right arrow Email this article to a friend
Right arrow Similar articles in this journal
Right arrow Alert me to new issues of the journal
Right arrow Download to citation manager
Citing Articles
Right arrow Citing Articles via HighWire
Right arrow Citing Articles via Google Scholar
Google Scholar
Right arrow Articles by Nobes, R.H.
Right arrow Articles by Pickard, C.J.
Right arrow Search for Related Content
GeoRef
Right arrow GeoRef Citation

An ab initio study of hydrogarnets

R.H. Nobes1, E.V. Akhmatskaya1, V. Milman2, J.A. White2, B. Winkler3,* and C.J. Pickard3

1 FECIT, 2 Longwalk Road, Stockley Park, Uxbridge UB11 1AB, U.K.
2 MSI, The Quorum, Barnwell Road, Cambridge CB5 8RE, U.K.
3 Kristallographie/Institut für Geowissenschaften, Olshausenstrasse 40, D 24098 Kiel, Germany

Correspondence: * E-mail: bjoern{at}min.uni-kiel.de

The structural properties of katoite, Ca3Al2(O4H4)3, are investigated as a function of applied pressure. The calculated structure at ambient pressure, the bulk modulus and its pressure derivative are in good agreement with the available experimental data. The strength of the hydrogen bond increases under pressure, accompanied by a lengthening of the O-H bonds. This conclusion agrees with experimental spectroscopic data and casts serious doubts on the reliability of neutron diffraction results that predict strong compression of the O-H bonds. Calculations for Mg3Al2(O4H4)3 have been used to predict the structure and relative stability of the hypothetical hydropyrope.




This article has been cited by other articles:


Home page
 Reviews in Mineralogy and GeochemistryHome page
K. Wright
Atomistic Models of OH Defects in Nominally Anhydrous Minerals
Reviews in Mineralogy and Geochemistry, January 1, 2006; 62(1): 67 - 83.
[Full Text] [PDF]

Home page
 American MineralogistHome page
G. A. Lager, W. G. Marshall, Z. Liu, and R. T. Downs
Re-examination of the hydrogarnet structure at high pressure using neutron powder diffraction and infrared spectroscopy
American Mineralogist, April 1, 2005; 90(4): 639 - 644.
[Abstract] [Full Text] [PDF]

Home page
 American MineralogistHome page
G. A. Lager, R. T. Downs, M. Origlieri, and R. Garoutte
High-pressure single-crystal X-ray diffraction study of katoite hydrogarnet: Evidence for a phase transition from Ia3d ->I3d symmetry at 5 GPa
American Mineralogist, May 1, 2002; 87(5-6): 642 - 647.
[Abstract] [Full Text] [PDF]

Home page
 Reviews in Mineralogy and GeochemistryHome page
Y. Pan and M. E. Fleet
Compositions of the Apatite-Group Minerals: Substitution Mechanisms and Controlling Factors
Reviews in Mineralogy and Geochemistry, January 1, 2002; 48(1): 13 - 49.
[Full Text] [PDF]


JOURNAL HOME HELP CONTACT PUBLISHER SUBSCRIBE ARCHIVE SEARCH TABLE OF CONTENTS
Copyright © 2009 by Mineralogical Society of America