SiBr4 — prediction and determination of crystal structures

摘要

For SiBr4 no crystal structures have been reported yet. In thiswork the crystal structures of SiBr4 were predicted by globallattice-energy minimizations using force-field methods. Overan energy range of 5 kJ mol~(-1)above the global minimum tenpossible structures were found. Two of these structures wereexperimentally determined from X-ray synchrotron powderdiffraction data: The low-temperature /3 phase crystallizes inP2_(1/c),the high-temperature αphase inPa3.Temperature-dependant X-ray powder diffraction shows that the phasetransition occurs at 168 K.