Lowerature Structural Phase Transitions in Thermoelectric Tetrahedrite, Cu12Sb4S13, and Tennantite, Cu12As4S13

Venkatesha R. Hathwar, Atsushi Nakamura, Hidetaka Kasai, Koichiro Suekuni, Hiromi I. Tanaka, Toshiro Takabatake, Bo B. Iversen, Eiji Nishibori

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)


Tetrahedrite (Cu12Sb4S13) and tennantite (Cu12As4S13) crystallize in isomorphous cubic structures (I4 3m) at room temperature and exhibit phase transitions at 85 and 124 K, respectively. We have investigated how the crystal structures change through the phase transitions using single crystal synchrotron X-ray diffraction data. The lowerature structure of Cu12Sb4S13 belongs to the I4 2m space group, which is described by the 2a × 2a × 2c supercell. The distortion of S(2)Cu(2)6 octahedra is found to be responsible for the structural transformation. In contrast, the structure of Cu12As4S13 preserves its cubic symmetry and periodicity below the transition temperature. The lowerature structure is characterized by positional disorder of S(1) and As(1) atoms along with a significant change in the occupancy of disordered sites of the Cu(2) atom. Besides distinct lowerature structures for Cu12Sb4S13 and Cu12As4S13, the structural phase transition is further accompanied by negative thermal expansion of lattices (per formula unit) in both compounds.

Original languageEnglish
Pages (from-to)3979-3988
Number of pages10
JournalCrystal Growth and Design
Issue number7
Publication statusPublished - May 22 2019
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • General Chemistry
  • General Materials Science
  • Condensed Matter Physics


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