ISOTHERMAL COMPRESSIBILITY AND PRESSURE-DEPENDENCE OF THE CRYSTAL-STRUCTURES OF THE SUPERCONDUCTING CHARGE-TRANSFER SALT KAPPA-(BEDT-TTF)(2)CU(NCS)(2) [BEDT-TTF=BIS(ETHYLENEDITHIO) TETRATHIAFULVALENE]
M. Rahal et al., ISOTHERMAL COMPRESSIBILITY AND PRESSURE-DEPENDENCE OF THE CRYSTAL-STRUCTURES OF THE SUPERCONDUCTING CHARGE-TRANSFER SALT KAPPA-(BEDT-TTF)(2)CU(NCS)(2) [BEDT-TTF=BIS(ETHYLENEDITHIO) TETRATHIAFULVALENE], Acta crystallographica. Section B, Structural science, 53, 1997, pp. 159-167
From the pressure dependence of the lattice parameters measured by sin
gle-crystal X-ray diffraction at room temperature, the amplitudes and
directions of the principal components of the isothermal compressibili
ty tensor of kappa-(BEDT-TTF)(2)Cu(NCS)(2), bis(ethylenedithio)tetrath
iafulvalene copper dithiocyanate have been determined from 1 x 10(5) P
a to 12.9 x 10(5) kPa. The crystal structure has been determined at 1
x 10(5) Pa and 7.5 x 10(5) kPa. From the latter, the pressure dependen
ce of the intermolecular electron-transfer integrals and the band stru
cture have been calculated and compared with those at 1 x 10(5) Pa and
15 K.