Al15Ge4Ni3: A new intergrowth structure with Cu3Au- and CaF2-type building blocks
- Author(s)
- Thomas L. Reichmann, Isabella Jandl, Herta S. Effenberger, Peter Herzig, Klaus W. Richter
- Abstract
The new ternary compound Al
15Ge
4Ni
3 (τ
2 in the system Al-Ge-Ni) was synthesized in single crystalline form by a special annealing procedure from samples located in the three phase fields [L+Al+τ
2] and [L+Ge+τ
2]. The crystal structure of Al
15Ge
4Ni
3 was determined by single-crystal X-ray diffraction. The compound crystallizes in a new structure type in space group I43m, Pearson Symbol cI88, cubic lattice parameter a=11.405(1) A˚. Phase diagram investigations indicate stoichiometric composition without considerable homogeneity range; τ
2 melts peritectically at T=444 °C. The crystal structure of Al
15Ge
4Ni
3 shows a unique combination of simple Cu
3Au- and CaF
2-type building blocks: a three dimensional network of CaF
2-type units, formed by Ni and Al atoms, is interspaced by clusters (Al
6Ge
8) resembling unit cells of the Cu
3Au-type. Both structural motifs are connected by Al-Ge bonds. The ground state energy of the compound was obtained by DFT calculations and the densities of states were analyzed in detail. In addition, electron density maps were calculated in four different sections through the unit cell using the full potential linearized augmented plane-wave (FLAPW) method. The bonding situation in Al
15Ge
4Ni
3 was discussed combining results from electronic calculations with the analysis of the coordination of atoms.
- Organisation(s)
- Department of Functional Materials and Catalysis, Department of Mineralogy and Crystallography, Department of Physical Chemistry, Core Facility Crystal Structure Analysis
- Journal
- Journal of Solid State Chemistry
- Volume
- 225
- Pages
- 240-248
- No. of pages
- 9
- ISSN
- 0022-4596
- DOI
- https://doi.org/10.1016/j.jssc.2014.12.020
- Publication date
- 05-2015
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 104003 Inorganic chemistry, 104011 Materials chemistry, 105113 Crystallography
- Keywords
- ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials, Condensed Matter Physics, Ceramics and Composites, Materials Chemistry, Inorganic Chemistry, Physical and Theoretical Chemistry
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/365a77cf-d1be-4949-b90a-b2b5a90b3984