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Ab initio determination and Rietveld refinement of the crystal structure of Ni0.50TiO(PO4)

Published online by Cambridge University Press:  10 January 2013

P. Gravereau ,
J. P. Chaminade ,
B. Manoun ,
S. Krimi  and
A. El Jazouli
P. Gravereau
Affiliation:
Institut de Chimie de la Matière Condensée de Bordeaux (ICMCB-CNRS), 87, Av. du Dr. A. Schweitzer-33608 Pessac Cedex, France
J. P. Chaminade
Affiliation:
Institut de Chimie de la Matière Condensée de Bordeaux (ICMCB-CNRS), 87, Av. du Dr. A. Schweitzer-33608 Pessac Cedex, France
B. Manoun
Affiliation:
Laboratoire de Chimie des Matériaux Solides, Université Hassan II-Mohammedia, Faculté des Sciences Ben M’Sik, Casablanca, Morocco
S. Krimi
Affiliation:
Laboratoire de Chimie des Matériaux Solides, Université Hassan II-Mohammedia, Faculté des Sciences Ben M’Sik, Casablanca, Morocco
A. El Jazouli
Affiliation:
Laboratoire de Chimie des Matériaux Solides, Université Hassan II-Mohammedia, Faculté des Sciences Ben M’Sik, Casablanca, Morocco
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Abstract

The structure of the oxyphosphate Ni0.50TiO(PO4) has been determined ab initio from conventional X-ray powder diffraction data by the “heavy atom” method. The cell is monoclinic (space group P21/c, Z=4) with a=7.3830(5) Å, b=7.3226(5) Å, c=7.3444(5) Å, and β=120.233(6)°. Refinement of 46 parameters by the Rietveld method, using 645 reflexions, leads to cRwp=0.152, cRp=0.120, and RB=0.043. The structure of Ni0.50TiO(PO4) can be described as a TiOPO4 framework constituted by chains of tilted corner-sharing TiO6 octahedra running parallel to the c axis, crosslinked by phosphate tetrahedra and in which one-half of octahedral cavities created are occupied by Ni atoms. Ti atoms are displaced from the center of octahedra units in alternating long (2.231) and short (1.703 Å) Ti–O bonds along chains.

Keywords

Ni0.50TiO(PO4)ab initiostructure determinationRietveld refinementpowder diffractiontitanyl oxyphosphate compounds
Type
Research Article
Information
Powder Diffraction , Volume 14 , Issue 1 , March 1999 , pp. 10 - 15
Copyright
Copyright © Cambridge University Press 1999

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