Structural and thermal parameters for rutile and anatase

CJ Howard, TM Sabine, F Dickson - Acta Crystallographica Section B …, 1991 - scripts.iucr.org
CJ Howard, TM Sabine, F Dickson
Acta Crystallographica Section B: Structural Science, 1991scripts.iucr.org
Neutron powder diffraction patterns from rutile (TiO2, P42/mnm, a= 4.594, c= 2.959/k) and
anatase (TiO2, I41/amd, a= 3-785, c= 9-514/k) have been analysed by the Rietveld method.
The positional parameters were determined to be xo= Yo= 0.30478 (6) in rutile and Zo=
0.20806 (5) in anatase. The anisotropic thermal parameters were also determined. The
results from this constant-wave-length neutron diffraction study are in remarkably good
agreement with the results from a recently published analysis of time-of-flight neutron data …
Abstract
Neutron powder diffraction patterns from rutile (TiO2, P42/mnm, a= 4.594, c= 2.959/k) and anatase (TiO2, I41/amd, a= 3-785, c= 9-514/k) have been analysed by the Rietveld method. The positional parameters were determined to be xo= Yo= 0.30478 (6) in rutile and Zo= 0.20806 (5) in anatase. The anisotropic thermal parameters were also determined. The results from this constant-wave-length neutron diffraction study are in remarkably good agreement with the results from a recently published analysis of time-of-flight neutron data from the same phases. A comparison is made with results from earlier X-ray single-crystal investigations of these polymorphs of titania, and again the agreement is good. In particular, there is no evidence for any significant difference between X-ray and neutron determinations of the oxygen position such as might have resulted from polarization effects. The thermal vibrations show marked anisotropy, which appears to be determined by the stereochemistry of the crystal structure. The Debye temperatures esti-* Present address: Bristows Cooke and Carpmael, 10 Lincoln's Inn Fields, London WC2A 3BP, England. 0108-7681/91/040462-07503.00
International Union of Crystallography