title: Crystal structure and dynamics of Mg(ND3)6Cl2.
abstract: The crystal structure and dynamics of Mg(ND(3))(6)Cl(2) have been investigated by powder neutron diffraction and molecular dynamics. The powder diffraction data can be well described by 4 partly occupied deuterium sites in a square arrangement around the N atoms, which is seemingly inconsistent with the 3-fold symmetry of the ND(3) molecule. Molecular dynamics show highly correlated rotational and translational motion of the ND(3) molecules which explains the apparent 4-fold symmetry of the deuterium arrangement. A more disordered structure model based on the molecular dynamics results gives a better fit to the experimental data and is in agreement with the 3-fold symmetry of ND(3).
authors.affiliation: Institute for Energy Technology, Physics Department, P.O. Box 40, 2027 Kjeller, Norway. magnuss@ife.no
authors.forename: Magnus H
authors.initials: MH
authors.lastname: Sørby
authors.forename: Ole Martin
authors.initials: OM
authors.lastname: Løvvik
authors.forename: Masami
authors.initials: M
authors.lastname: Tsubota
authors.forename: Takayuki
authors.initials: T
authors.lastname: Ichikawa
authors.forename: Yoshitsugu
authors.initials: Y
authors.lastname: Kojima
authors.forename: Bjørn C
authors.initials: BC
authors.lastname: Hauback