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Substantial Cd-Cd bonding in Ca6PtCd11: a condensed intermetallic phase built of pentagonal Cd7 and rectangular
Fakhili Gulo1, Saroj L Samal, John D Corbett
1Ames Laboratory, DOE and Department of Chemistry, Iowa State University, Ames, Iowa 50010, United States.
Inorganic Chemistry
|August 21, 2013
Summary
The novel intermetallic Ca6PtCd11 exhibits a unique structure with interconnected cadmium chains. Calculations reveal significant cadmium-cadmium bonding contributing to the phase
Area of Science:
- Solid State Chemistry
- Crystallography
- Materials Science
Background:
- The study of intermetallic compounds is crucial for understanding novel material properties.
- Calcium-platinum-cadmium systems offer potential for unique electronic and structural characteristics.
Purpose of the Study:
- To characterize the novel intermetallic compound Ca6PtCd11.
- To investigate the bonding and electronic structure of Ca6PtCd11.
Main Methods:
- Single-crystal X-ray diffraction was used to determine the crystal structure.
- Linear muffin-tin orbitals (LMTO) method in the atomic spheres approximation (ASA) was employed for electronic structure calculations.
Main Results:
- Ca6PtCd11 crystallizes in an orthorhombic Pnma structure with a complex network of cadmium chains.
- Calculations show strong Cd-Cd interactions and significant contributions from Cd 5s and 5p bonding to the phase stability.
- Ca-Ca interactions are weak, with small and uniform Ca-Ca separations.
Conclusions:
- The stability of Ca6PtCd11 is largely attributed to cadmium-cadmium bonding.
- Evidence suggests a relative oxidation of calcium within this structure.
- This compound belongs to a class where cadmium clustering and bonding play a key role.
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