Crystal chemistry of layered carbide, Ti3(Si0.43Ge0.57)C2

Hexiong Yang, B. Manoun, Robert T Downs, A. Ganguly, M. W. Barsoum

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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 languageEnglish (US)
Pages (from-to)2512-2516
Number of pages5
JournalJournal of Physics and Chemistry of Solids
Volume67
Issue number12
DOIs
Publication statusPublished - Dec 2006

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Keywords

  • C. X-ray diffraction
  • D. Crystal structure

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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