Structures of the cation-deficient perovskite Nd0.7Ti0.9Al0.1O3 from high-resolution neutron powder diffraction in combination with group-theoretical analysis

Zhang, Z. M. and Howard, C. J. and Knight, K. S. and Lumpkin, G. R. (2006) Structures of the cation-deficient perovskite Nd0.7Ti0.9Al0.1O3 from high-resolution neutron powder diffraction in combination with group-theoretical analysis. Acta Crystallographica Section B-Structural Science, 62. pp. 60-67. ISSN ISSN0108-7681 DOI 10.1107/S0108768105041066

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Abstract

The crystal structures of Nd0.7Ti0.9Al0.1O3, taken to represent the ideal Nd2/3TiO3, have been elucidated from 4 to 1273 K using high-resolution neutron powder diffraction in combination with group-theoretical analysis. The room-temperature structure is monoclinic in C2/m, on a cell with a = 7.6764 (1), b = 7.6430 (1), c = 7.7114 (1) Å, [beta] = 90.042 (2)°. Pertinent features are the layered ordering of the A-site Nd cations/vacancies along the z axis and out-of-phase tilting of the (Ti/Al)O6 octahedra around both the x and z axes. From about 750 to 1273 K, the octahedra are tilted around just one axis (x axis) perpendicular to the direction of the cation ordering, giving rise to an orthorhombic structure with space-group symmetry Cmmm.

Item Type: Article
Uncontrolled Keywords: 2006 AREP 2006 P IA50
Subjects: 03 - Mineral Sciences
Divisions: 03 - Mineral Sciences
Journal or Publication Title: Acta Crystallographica Section B-Structural Science
Volume: 62
Page Range: pp. 60-67
Identification Number: 10.1107/S0108768105041066
Depositing User: Sarah Humbert
Date Deposited: 16 Feb 2009 13:04
Last Modified: 23 Jul 2013 09:54
URI: http://eprints.esc.cam.ac.uk/id/eprint/839

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