Acta Crystallographica Section B

Structural Science

Volume 53, Part 1 (February 1997)

research papers

Acta Cryst. (1997). B53, 159-167 [ doi:10.1107/S0108768195012122 ]

Isothermal Compressibility and Pressure Dependence of the Crystal Structures of the Superconducting Charge-Transfer Salt -(BEDT-TTF)₂Cu(NCS)₂ [BEDT-TTF = Bis(ethylenedithio)tetrathiafulvalene]

M. Rahal, D. Chasseau, J. Gaultier, L. Ducasse, M. Kurmoo and P. Day

Abstract: From the pressure dependence of the lattice parameters measured by single-crystal X-ray diffraction at room temperature, the amplitudes and directions of the principal components of the isothermal compressibility tensor of [kappa] -(BEDT-TTF)₂Cu(NCS)₂, bis(ethylenedithio)tetrathiafulvalene copper dithiocyanate, have been determined from 1 × 10⁵ Pa to 12.9 × 10⁵ kPa. The crystal structure has been determined at 1 × 10⁵ Pa and 7.5 × 10⁵ kPa. From the latter, the pressure dependence of the intermolecular electron-transfer integrals and the band structure have been calculated and compared with those at 1 × 10⁵ Pa and 15 K.