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Crystal structure of the ternary semiconductor Cu2In14/3□4/3Se8 determined by X-ray powder diffraction data

Published online by Cambridge University Press:  19 September 2018

Gerzon E. Delgado ,
Luigi Manfredy  and
S. A. López-Rivera
Gerzon E. Delgado*
Affiliation:
Laboratorio de Cristalografía, Departamento de Química, Facultad de Ciencias, Universidad de Los Andes, Mérida 5101, Venezuela
Luigi Manfredy
Affiliation:
Laboratorio de Electroquímica, Departamento de Química, Facultad de Ciencias, Universidad de Los Andes, Mérida 5101, Venezuela
S. A. López-Rivera*
Affiliation:
Grupo de Física Aplicada, Departamento de Física, Facultad de Ciencias, Universidad de Los Andes, Mérida 5101, Venezuela
*
a)Author to whom correspondence should be addressed. Electronic mail: gerzon@ula.ve and adan@ula.ve
a)Author to whom correspondence should be addressed. Electronic mail: gerzon@ula.ve and adan@ula.ve
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Abstract

The crystal structure of the partially ordered vacancy compound Cu2In14/3□4/3Se8, belonging to the system I3-III7-□2-VI12, was analyzed using X-ray powder diffraction data. Several structural models were derived from the structure of the selenium-rich phase β-Cu0.39In1.2Se2 by permuting the cations in the available Wyckoff positions. The refinement of the best model by the Rietveld method in the tetragonal space group P$\overline 4 $ 2c (No 112), with unit-cell parameters a = 5.7487(3) Å, c = 11.5106(6) Å, V = 380.40(3) Å3, led to Rp = 9.0%, Rwp = 9.9%, Rexp = 7.2%, S = 1.4 for 134 independent reflections. This model has the following Wyckoff site atomic distribution: Cu in 2e (0,0,0); In in 2b (½,0,¼), 2d (0,½,¼), and 2f (½,½,0);□ in 2f (½,½,0); Se in 8n (x,y,z).

Keywords

X-ray powder diffractionsemiconductorordered vacancy compoundchemical synthesiscrystal structure
Type
New Diffraction Data
Information
Powder Diffraction , Volume 33 , Issue 3 , September 2018 , pp. 237 - 241
Copyright
Copyright © International Centre for Diffraction Data 2018 

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