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Artículo

Synthesis, structural characterization, and Ab initio study of Cu 5+δIn 2+ xSb 2-x: A new B8-related structure type

Müller, Carola J.; Lidin, Sven; Ramos, Susana BeatrizIcon ; Deluque Toro, Crispulo Enrique; Fernandez Guillermet, Armando JorgeIcon
Fecha de publicación: 10/2012
Editorial: American Chemical Society
Revista: Inorganic Chemistry
ISSN: 0020-1669
Idioma: Inglés
Tipo de recurso: Artículo publicado
Clasificación temática:
Física de los Materiales Condensados

Resumen

A new ternary orthorhombic compound with the formula Cu 5+δIn 2+xSb 2-x, crystallizing in the space group Cmc2 1 with 36 atoms per unit cell [a = 10.1813(4) Å, b = 8.4562(4) Å, c = 7.3774(2) Å, Z = 4], has been synthesized by conventional high-temperature methods. The structure is based on the B8 archetype (NiAs/Ni 2In) and features In/Sb ordering as well as ordering of interstitial copper. Details of the experimental study and the structural parameters of this compound are reported in the first part of the work. In the second part, ab initio calculations based on the density functional theory and the projector augmented-wave method are used to characterize the structural, thermodynamic, and phase-stability properties of the new ternary phase. The present calculations include the lattice parameters, molar volume, bulk modulus and its pressure derivative, the energy of formation from the elements, and the electronic density of states. Moreover, the present ab initio method is used to investigate the thermodynamic properties of the anti-structure Cu 5Sb 2In 2 compound obtained by exchanging the In and Sb Wyckoff symmetric positions.
Palabras clave: Intermetallic phases , Cu-In-Sb Alloys , Structure predictions , Ab initio calculations
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info:eu-repo/semantics/openAccess Excepto donde se diga explícitamente, este item se publica bajo la siguiente descripción: Creative Commons Attribution-NonCommercial-ShareAlike 2.5 Unported (CC BY-NC-SA 2.5)
Identificadores
URI: http://hdl.handle.net/11336/188920
URL: http://pubs.acs.org/doi/abs/10.1021/ic3011794
DOI: http://dx.doi.org/10.1021/ic3011794
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Articulos(CCT - PATAGONIA NORTE)
Articulos de CTRO.CIENTIFICO TECNOL.CONICET - PATAGONIA NORTE
Citación
Müller, Carola J.; Lidin, Sven; Ramos, Susana Beatriz; Deluque Toro, Crispulo Enrique; Fernandez Guillermet, Armando Jorge; Synthesis, structural characterization, and Ab initio study of Cu 5+δIn 2+ xSb 2-x: A new B8-related structure type; American Chemical Society; Inorganic Chemistry; 51; 20; 10-2012; 10787-10792
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