title: SiBr4--prediction and determination of crystal structures.
abstract: 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.
authors.affiliation: Goethe University, Institute of Inorganic and Analytical Chemistry, Max-von-Laue-Strasse 7, 60438 Frankfurt am Main, Germany.
authors.forename: Alexandra K
authors.initials: AK
authors.lastname: Wolf
authors.forename: Jürgen
authors.initials: J
authors.lastname: Glinnemann
authors.forename: Martin U
authors.initials: MU
authors.lastname: Schmidt
authors.forename: Jianwei
authors.initials: J
authors.lastname: Tong
authors.forename: Robert E
authors.initials: RE
authors.lastname: Dinnebier
authors.forename: Arndt
authors.initials: A
authors.lastname: Simon
authors.forename: Jürgen
authors.initials: J
authors.lastname: Köhler