SiBr4--prediction and determination of crystal structures.
For SiBr4 no crystal structures have been reported yet. In this work the crystal structures of SiBr4 were predicted by global lattice-energy minimizations using force-field methods. Over an energy range of 5 kJ mol(-1) above the global minimum ten possible structures were found. Two of these structures were experimentally determined from X-ray synchrotron powder diffraction data: The low-temperature beta phase crystallizes in P2(1)/c, the high-temperature alpha phase in Pa3. Temperature-dependant X-ray powder diffraction shows that the phase transition occurs at 168 K.
Wolf
Alexandra K
AK
Goethe University, Institute of Inorganic and Analytical Chemistry, Max-von-Laue-Strasse 7, 60438 Frankfurt am Main, Germany.
Glinnemann
Jürgen
J
Schmidt
Martin U
MU
Tong
Jianwei
J
Dinnebier
Robert E
RE
Simon
Arndt
A
Köhler
Jürgen
J