Ca2Pd3Ge, a new fully ordered ternary Laves phase structure
(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)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/3400763
- author
- Doverbratt, Isa LU ; Ponou, Simeon LU and Lidin, Sven LU
- organization
- publishing date
- 2013
- type
- Contribution to journal
- 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
- 2022-02-04 21:15:23
@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}}, keywords = {{Ca2Pd3Ge; Ternary Laves phase; Zintl compound; Band structure}}, 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}}, }