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Ca2Pd3Ge, a new fully ordered ternary Laves phase structure

Doverbratt, Isa LU ; Ponou, Simeon LU and Lidin, Sven LU (2013) In Journal of Solid State Chemistry 197. p.312-316
Abstract
The title compound, Ca2Pd3Ge, was prepared as a part of a systematic investigation of the Ca-Pd-Ge ternary phase diagram. The structure was determined and refined from single-crystal X-ray diffraction data. It is a new fully ordered ternary Laves phase with the space group R-3m, Z=3, a=5.6191 (5) angstrom, c=12.1674 (7) angstrom. wR(2)=0.054 (all data) and is isostructural to Mg2Ni3Si (Noreus et al., 1985 [17]) but due to the larger size of all elements in Ca2Pd3Ge, the cell axes are approximately 10% longer. The compound may formally be considered as a Zintl compound, with [Pd3Ge](4-) forming a poly-anionic network and divalent Ca cations located in truncated tetrahedral interstices. The electronic structure and chemical bonding of... (More)
The title compound, Ca2Pd3Ge, was prepared as a part of a systematic investigation of the Ca-Pd-Ge ternary phase diagram. The structure was determined and refined from single-crystal X-ray diffraction data. It is a new fully ordered ternary Laves phase with the space group R-3m, Z=3, a=5.6191 (5) angstrom, c=12.1674 (7) angstrom. wR(2)=0.054 (all data) and is isostructural to Mg2Ni3Si (Noreus et al., 1985 [17]) but due to the larger size of all elements in Ca2Pd3Ge, the cell axes are approximately 10% longer. The compound may formally be considered as a Zintl compound, with [Pd3Ge](4-) forming a poly-anionic network and divalent Ca cations located in truncated tetrahedral interstices. The electronic structure and chemical bonding of Ca2Pd3Ge is discussed in terms of LMTO band structure calculations and compared with CaPd2 (MgCu2-type). (C) 2012 Elsevier Inc. All rights reserved. (Less)
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publication status
published
subject
keywords
Ca2Pd3Ge, Ternary Laves phase, Zintl compound, Band structure
in
Journal of Solid State Chemistry
volume
197
pages
312 - 316
publisher
Elsevier
external identifiers
  • wos:000312281000044
  • scopus:84866914768
ISSN
0022-4596
DOI
10.1016/j.jssc.2012.09.003
language
English
LU publication?
yes
id
a6a4839f-456c-46e6-b9e9-9de07fb73843 (old id 3400763)
date added to LUP
2016-04-01 14:30:47
date last changed
2020-09-02 02:18:02
@article{a6a4839f-456c-46e6-b9e9-9de07fb73843,
  abstract     = {The title compound, Ca2Pd3Ge, was prepared as a part of a systematic investigation of the Ca-Pd-Ge ternary phase diagram. The structure was determined and refined from single-crystal X-ray diffraction data. It is a new fully ordered ternary Laves phase with the space group R-3m, Z=3, a=5.6191 (5) angstrom, c=12.1674 (7) angstrom. wR(2)=0.054 (all data) and is isostructural to Mg2Ni3Si (Noreus et al., 1985 [17]) but due to the larger size of all elements in Ca2Pd3Ge, the cell axes are approximately 10% longer. The compound may formally be considered as a Zintl compound, with [Pd3Ge](4-) forming a poly-anionic network and divalent Ca cations located in truncated tetrahedral interstices. The electronic structure and chemical bonding of Ca2Pd3Ge is discussed in terms of LMTO band structure calculations and compared with CaPd2 (MgCu2-type). (C) 2012 Elsevier Inc. All rights reserved.},
  author       = {Doverbratt, Isa and Ponou, Simeon and Lidin, Sven},
  issn         = {0022-4596},
  language     = {eng},
  pages        = {312--316},
  publisher    = {Elsevier},
  series       = {Journal of Solid State Chemistry},
  title        = {Ca2Pd3Ge, a new fully ordered ternary Laves phase structure},
  url          = {http://dx.doi.org/10.1016/j.jssc.2012.09.003},
  doi          = {10.1016/j.jssc.2012.09.003},
  volume       = {197},
  year         = {2013},
}