Abstract
The crystal structure of a layered ternary carbide, Ti3(Si0.43Ge0.57)C2, was studied with single-crystal X-ray diffraction. The compound has a hexagonal symmetry with space group P63/mmc and unit-cell parameters a=3.0823(1) Å, c=17.7702(6) Å, and V=146.21(1) Å3. The Si and Ge atoms in the structure occupy the same crystallographic site surrounded by six Ti atoms at an average distance of 2.7219 Å, and the C atoms are octahedrally coordinated by two types of symmetrically distinct Ti atoms, with an average C-Ti distance of 2.1429 Å. The atomic displacement parameters for C and Ti are relatively isotropic, whereas those for A (=0.43Si+0.57Ge) are appreciably anisotropic, with U11 (=U22) being about three times greater than U33. Compared to Ti3SiC2, the substitution of Ge for Si results in an increase in both A-Ti and C-Ti bond distances. An electron density analysis based on the refined structure shows that each A atom is bonded to 6Ti atoms as well as to its 6 nearest neighbor A site atoms, whether the site is occupied by Si or Ge, suggesting that these bond paths may be significantly involved with electron transport properties.
Original language | English (US) |
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Pages (from-to) | 2512-2516 |
Number of pages | 5 |
Journal | Journal of Physics and Chemistry of Solids |
Volume | 67 |
Issue number | 12 |
DOIs | |
State | Published - Dec 2006 |
Keywords
- C. X-ray diffraction
- D. Crystal structure
ASJC Scopus subject areas
- General Chemistry
- General Materials Science
- Condensed Matter Physics