The coloring problem in Ba2Cu3VS6

Eliseo Ruiz; Pere Alemany; Jaime Llanos; Santiago Alvarez

doi:10.1039/A909517I

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The coloring problem in Ba₂Cu₃VS₆†

Eliseo Ruiz,^a Pere Alemany,^b Jaime Llanos^c and Santiago Alvarez^a

Author affiliations

^a Departament de Química Inorgànica and Centre de Recerca en Química Teòrica, Universitat de Barcelona, Diagonal 647, Barcelona, Spain

^b Departament de Química Física and Centre de Recerca en Química Teòrica, Universitat de Barcelona, Diagonal 647, Barcelona, Spain

^c Departamento de Química, Facultad de Ciencias, Universidad Católica del Norte, Avda. Angamos 0610, Antofagasta, Chile

Abstract

The relative stabilities of the different arrangements of Cu(I) and V(V) cations in Ba₂Cu₃VS₆ estimated through plane wave density functional calculations show a preference for structures which maximize the number of Cu⋯V contacts that involve d¹⁰⋯d⁰ interactions.

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Supplementary files

Unit cell parameters and crystallographic coordinates for the five structures 1a-e optimized using plane wave density functional calculations DOC (28K)

Article information

DOI: https://doi.org/10.1039/A909517I
Article type: Communication
Submitted: 02 Dec 1999
Accepted: 16 Feb 2000
First published: 10 Mar 2000

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J. Chem. Soc., Dalton Trans., 2000, 1009-1011

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The coloring problem in Ba₂Cu₃VS₆

E. Ruiz, P. Alemany, J. Llanos and S. Alvarez, J. Chem. Soc., Dalton Trans., 2000, 1009 DOI: 10.1039/A909517I

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Journal of the Chemical Society, Dalton Transactions