Article
Structural-electronic relationships in inorganic solids: powder neutron diffraction studies of the rutile and anatase polymorphs of titanium dioxide at 15 and 295 K
Journal of the American Chemical Society
(1987)
Abstract
Rietveld analysis of time-of-flight pulsed neutron diffraction of powders shows a nearly isotropic shrinkage of the
structures of both the rutile and anatase polymorphs of Ti02 upon cooling from 295 to 15 K and no change in the sense of
the distortion of the Ti06 octahedra (two long and four short Ti-0 distances in both): rutile at 295 (first) and 15 K (second),
ao 4.59308 (4), 4.58666 (4), Co, 2.958 89 (3), 2.95407 (3), Xoxygen• 0.30476 (6), 0.30469 (6), Ti-0(4X), 1.9486 (3), 1.9459
(3), Ti-0(2X), 1.9796 (4), 1.9764 (4); anatase at 295 and 15 K, a0 , 3.78479 (3), 3.78216 (3), c0 , 9.50226 (12), 0.50465
(12), Xaxygen• 0.16686 (5), 0.16675 (4), Ti-0(4X), 1.9338 (1), 1.9322 (I), Ti-0(2X), 1.9799 (5), 1.9788 (4): all distances
(A) referenced to silicon (a = 5.430 88 A). Both tight-binding calculations on the crystalline solids and molecular mechanics
computations on the oxide lattice alone lead to a model in which the balance of attractive Ti-0 and repulsive 0-0 interactions
control the details of the overall structures. The relative bond lengths around metal centers in some other systems are predicted.
Disciplines
Publication Date
1987
DOI
10.1021/ja00246a021
Publisher Statement
Reprinted (adapted) with permission from J. Am. Chem. Soc., 1987, 109 (12), pp 3639–3646. Copyright 1987 American Chemical Society.
Citation Information
Jeremy K. Burdett, Timothy Hughbanks, Gordon J. Miller, James W. Richardson, et al.. "Structural-electronic relationships in inorganic solids: powder neutron diffraction studies of the rutile and anatase polymorphs of titanium dioxide at 15 and 295 K" Journal of the American Chemical Society Vol. 109 Iss. 12 (1987) p. 3639 - 3646 Available at: http://works.bepress.com/gordon-miller/12/