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Synthesis, Structural Characterization, and Ab Initio Study of Cu(5+δ)In(2+x)Sb(2-x): A New B8-Related Structure Type.

Müller, Carola LU ; Lidin, Sven LU ; de Debiaggi, Susana Ramos; Deluque Toro, Crispulo E and Guillermet, Armando Fernández (2012) In Inorganic Chemistry 51(20). p.10787-10792
Abstract
A new ternary orthorhombic compound with the formula Cu(5+δ)In(2+x)Sb(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(2)In) 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... (More)
A new ternary orthorhombic compound with the formula Cu(5+δ)In(2+x)Sb(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(2)In) 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(5)Sb(2)In(2) compound obtained by exchanging the In and Sb Wyckoff symmetric positions. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Inorganic Chemistry
volume
51
issue
20
pages
10787 - 10792
publisher
The American Chemical Society
external identifiers
  • wos:000309739100034
  • pmid:23030763
  • scopus:84867491819
ISSN
1520-510X
DOI
10.1021/ic3011794
language
English
LU publication?
yes
id
33f63161-8961-48ba-b2bb-1ea2f9eaf842 (old id 3161191)
date added to LUP
2012-11-13 14:16:18
date last changed
2017-07-02 03:07:34
@article{33f63161-8961-48ba-b2bb-1ea2f9eaf842,
  abstract     = {A new ternary orthorhombic compound with the formula Cu(5+δ)In(2+x)Sb(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(2)In) 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(5)Sb(2)In(2) compound obtained by exchanging the In and Sb Wyckoff symmetric positions.},
  author       = {Müller, Carola and Lidin, Sven and de Debiaggi, Susana Ramos and Deluque Toro, Crispulo E and Guillermet, Armando Fernández},
  issn         = {1520-510X},
  language     = {eng},
  number       = {20},
  pages        = {10787--10792},
  publisher    = {The American Chemical Society},
  series       = {Inorganic Chemistry},
  title        = {Synthesis, Structural Characterization, and Ab Initio Study of Cu(5+δ)In(2+x)Sb(2-x): A New B8-Related Structure Type.},
  url          = {http://dx.doi.org/10.1021/ic3011794},
  volume       = {51},
  year         = {2012},
}