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Determination of the [Pt(NH3)5Cl]Br3 crystal structure from X-ray powder diffraction data using multi-population genetic algorithm

Published online by Cambridge University Press:  28 February 2017

A. N. Zaloga ,
I. S. Yakimov  and
P. S. Dubinin
A. N. Zaloga*
Affiliation:
Siberian Federal University, Krasnoyarsk, Russia
I. S. Yakimov
Affiliation:
Siberian Federal University, Krasnoyarsk, Russia
P. S. Dubinin
Affiliation:
Siberian Federal University, Krasnoyarsk, Russia
*
a)Author to whom correspondence should be addressed. Electronic mail: zaloga@yandex.ru
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Abstract

The paper describes an approach for automated crystal structure solution from powder diffraction data using the multi-population genetic algorithm (MPGA). The advantage of using co-evolution with the best individual exchange, compared with the using of the evolution with a single genetic algorithm without interpopulation exchange, is shown. As an example, the paper describes the use of MPGA for solving the [Pt(NH3)5Cl]Br3 crystal structure, having the tetragonal I41/a space group [a = 17.2587(5) Å, c = 15.1164(3) Å, Z = 16, unit-cell volume V = 4502.61(10) Å3]. The MPGA convergence charts and the atomic positions distribution maps of the MPGA populations are given. The description of the final structure solution is also shown.

Keywords

X-ray powder diffractioncrystal structure analysis in direct spacegenetic algorithmsfull-profile analysisRietveld method

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Type
Technical Articles
Information
Powder Diffraction , Volume 32 , Supplement S1 , September 2017 , pp. S110 - S117
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Copyright
Copyright © International Centre for Diffraction Data 2017 

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