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Site Preference and Ordering Induced by Au Substitution in the γ-Brass Related Complex Au-Cr-Zn Phases.

Jana, Partha LU ; Henderson, Ryan ; Harbrecht, Bernd and Lidin, Sven LU (2013) In Inorganic Chemistry 52(9). p.4812-4818
Abstract
The crystal chemistry of the ternary Au-Cr-Zn alloy was studied by means of synthesis, single crystal X-ray diffraction, and electron structure calculations. While the compound CrZn∼17 represents the binary end-point of the homogeneity range, the inclusion of Au proves to be very site specific, and at the limiting composition Au10Cr4Zn89 the structure is completely ordered. The crystallographic site occupancy pattern calculated by the Local Density Approximation (LDA)-Density Functional Theory (DFT) parametrized extended Hückel (eH) Mulliken charge populations in Au10Cr4Zn89 agrees very well with the experimentally found site occupancy pattern.
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author
; ; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Inorganic Chemistry
volume
52
issue
9
pages
4812 - 4818
publisher
The American Chemical Society (ACS)
external identifiers
  • wos:000318669400016
  • pmid:23642175
  • scopus:84877293399
ISSN
1520-510X
DOI
10.1021/ic302244e
language
English
LU publication?
yes
id
b5adacb2-e9bc-44f1-ae07-302e96bfdb0e (old id 3804926)
date added to LUP
2016-04-01 11:05:59
date last changed
2022-01-26 05:22:02
@article{b5adacb2-e9bc-44f1-ae07-302e96bfdb0e,
  abstract     = {{The crystal chemistry of the ternary Au-Cr-Zn alloy was studied by means of synthesis, single crystal X-ray diffraction, and electron structure calculations. While the compound CrZn∼17 represents the binary end-point of the homogeneity range, the inclusion of Au proves to be very site specific, and at the limiting composition Au10Cr4Zn89 the structure is completely ordered. The crystallographic site occupancy pattern calculated by the Local Density Approximation (LDA)-Density Functional Theory (DFT) parametrized extended Hückel (eH) Mulliken charge populations in Au10Cr4Zn89 agrees very well with the experimentally found site occupancy pattern.}},
  author       = {{Jana, Partha and Henderson, Ryan and Harbrecht, Bernd and Lidin, Sven}},
  issn         = {{1520-510X}},
  language     = {{eng}},
  number       = {{9}},
  pages        = {{4812--4818}},
  publisher    = {{The American Chemical Society (ACS)}},
  series       = {{Inorganic Chemistry}},
  title        = {{Site Preference and Ordering Induced by Au Substitution in the γ-Brass Related Complex Au-Cr-Zn Phases.}},
  url          = {{http://dx.doi.org/10.1021/ic302244e}},
  doi          = {{10.1021/ic302244e}},
  volume       = {{52}},
  year         = {{2013}},
}