Synthesis, Crystal Structure, and Bonding Analysis of the Hypoelectronic Cubic Phase Ca5Pd6Ge6.
(2015) In Inorganic Chemistry 54(18). p.9098-9104- Abstract
- The title compound, Ca5Pd6Ge6, was obtained during a systematic investigation of the Ca-Pd-Ge ternary phase diagram. The crystal structure was determined and refined from single-crystal X-ray diffraction data. It crystallizes in a new structure variant of the Y4PdGa12-type structure (Im3̅m, a = 8.7764(4) Å) that features an arrangement of vertex-sharing body-centered cubes of calcium, Ca@Ca8, with a hierarchical bcc network, interpenetrating a second (Pd6Ge6) network consisting of Ge2 dumbbells surrounded by Pd in a strongly flattened octahedron with Pd(μ(2)-η(2),η(4)-Ge2)-like motifs. These octahedra are condensed through the Pd to form a 3D open fcc network. Theoretical band structure calculations suggested that the compound is... (More)
- The title compound, Ca5Pd6Ge6, was obtained during a systematic investigation of the Ca-Pd-Ge ternary phase diagram. The crystal structure was determined and refined from single-crystal X-ray diffraction data. It crystallizes in a new structure variant of the Y4PdGa12-type structure (Im3̅m, a = 8.7764(4) Å) that features an arrangement of vertex-sharing body-centered cubes of calcium, Ca@Ca8, with a hierarchical bcc network, interpenetrating a second (Pd6Ge6) network consisting of Ge2 dumbbells surrounded by Pd in a strongly flattened octahedron with Pd(μ(2)-η(2),η(4)-Ge2)-like motifs. These octahedra are condensed through the Pd to form a 3D open fcc network. Theoretical band structure calculations suggested that the compound is hypoelectronic with predominantly multicenter-type interatomic interactions involving all three elements and essentially a Hume-Rothery-like regime of electronic stabilization. The similar electronegativity between germanium and palladium atoms has a decisive impact on the bonding picture of the system. (Less)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/8043570
- author
- Doverbratt, Isa LU ; Ponou, Simeon LU ; Wang, Fei LU and Lidin, Sven LU
- organization
- publishing date
- 2015
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Inorganic Chemistry
- volume
- 54
- issue
- 18
- pages
- 9098 - 9104
- publisher
- The American Chemical Society (ACS)
- external identifiers
-
- pmid:26325237
- wos:000361865600034
- pmid:26325237
- scopus:84942098897
- ISSN
- 1520-510X
- DOI
- 10.1021/acs.inorgchem.5b01528
- language
- English
- LU publication?
- yes
- id
- d20c540b-2edc-480e-b44e-45cb0710b7a6 (old id 8043570)
- date added to LUP
- 2016-04-01 10:44:21
- date last changed
- 2022-01-26 02:04:03
@article{d20c540b-2edc-480e-b44e-45cb0710b7a6, abstract = {{The title compound, Ca5Pd6Ge6, was obtained during a systematic investigation of the Ca-Pd-Ge ternary phase diagram. The crystal structure was determined and refined from single-crystal X-ray diffraction data. It crystallizes in a new structure variant of the Y4PdGa12-type structure (Im3̅m, a = 8.7764(4) Å) that features an arrangement of vertex-sharing body-centered cubes of calcium, Ca@Ca8, with a hierarchical bcc network, interpenetrating a second (Pd6Ge6) network consisting of Ge2 dumbbells surrounded by Pd in a strongly flattened octahedron with Pd(μ(2)-η(2),η(4)-Ge2)-like motifs. These octahedra are condensed through the Pd to form a 3D open fcc network. Theoretical band structure calculations suggested that the compound is hypoelectronic with predominantly multicenter-type interatomic interactions involving all three elements and essentially a Hume-Rothery-like regime of electronic stabilization. The similar electronegativity between germanium and palladium atoms has a decisive impact on the bonding picture of the system.}}, author = {{Doverbratt, Isa and Ponou, Simeon and Wang, Fei and Lidin, Sven}}, issn = {{1520-510X}}, language = {{eng}}, number = {{18}}, pages = {{9098--9104}}, publisher = {{The American Chemical Society (ACS)}}, series = {{Inorganic Chemistry}}, title = {{Synthesis, Crystal Structure, and Bonding Analysis of the Hypoelectronic Cubic Phase Ca5Pd6Ge6.}}, url = {{http://dx.doi.org/10.1021/acs.inorgchem.5b01528}}, doi = {{10.1021/acs.inorgchem.5b01528}}, volume = {{54}}, year = {{2015}}, }