title: Double-icosahedral Li clusters in a new binary compound Ba(19)Li(44): a reinvestigation of the Ba-Li phase diagram.
abstract: The binary Ba-Li system was reinvestigated for compositions with less than 80 at. % Li. A new compound, Ba(19)Li(44), stable up to 126 degrees C, was found and structurally characterized. According to single-crystal X-ray diffraction data, the compound crystallizes in a new structure type with a tetragonal unit cell, space group I42d, a = 16.3911(5) Angstrom, c = 32.712(1) Angstrom, Z = 4, and V = 8788.7(5) Angstrom(3). It can be described as a complicated variant of the chalcopyrite structure. Typical for Li-rich phases, Ba(19)Li(44) contains icosahedron-based polytetrahedral clusters.
authors.affiliation: Max-Planck-Institut für Festkörperforschung, Heisenbergstrasse 1, D-70569 Stuttgart, Germany.
authors.forename: Volodymyr
authors.initials: V
authors.lastname: Smetana
authors.forename: Volodymyr
authors.initials: V
authors.lastname: Babizhetskyy
authors.forename: Grigori V
authors.initials: GV
authors.lastname: Vajenine
authors.forename: Constantin
authors.initials: C
authors.lastname: Hoch
authors.forename: Arndt
authors.initials: A
authors.lastname: Simon