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Crystal structure and reference X-ray pattern of Ba4Ti10Al2O27

Published online by Cambridge University Press:  10 January 2013

J. A. Kaduk ,
B. H. Toby ,
W. Wong-Ng  and
W. Greenwood
J. A. Kaduk
Affiliation:
Amoco Corporation, Naperville, Illinois 60566
B. H. Toby
Affiliation:
MSEL, National Institute of Standards and Technology, Gaithersburg, Maryland 20899
W. Wong-Ng
Affiliation:
MSEL, National Institute of Standards and Technology, Gaithersburg, Maryland 20899
W. Greenwood
Affiliation:
Geology Department, University of Maryland, College Park, Maryland 20742
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Abstract

The crystal structure of Ba4Ti10Al2O27 has been refined in a joint Rietveld refinement using neutron and X-ray powder data. The compound crystallizes in the monoclinic space group C2/m, with a=19.7057(3), b=11.3575(2), c=9.8318(2) Å, β=109.218(1)°, and V=2077.81(5) Å3. It is isostructural to Ba4Ti10Fe2O27 and Ba4Ti11ZnO27, and consists of a complex network of corner- and edge-sharing Ti/Al octahedra. The structure can best be described based on close-packed O/Ba-O layers in an 8-layer (8L) chhcchhc sequence. Out of a total of ten Ti/Al sites, Al was found to substitute for Ti mainly in four sites, and the remaining six sites were predominantly occupied by Ti. The unit cell contents derived from the refined site occupancies are Ba16Ti40.48Al7.52O108, essentially identical to the expected Ba16Ti40Al8O108. A reference diffraction pattern of this phase is also reported.

Type
Research Article
Information
Powder Diffraction , Volume 13 , Issue 3 , September 1998 , pp. 178 - 184
Copyright
Copyright © Cambridge University Press 1998

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