title: LiBaAlF6 and the crystal chemistry of LiAIIBIIIF6 phases.
abstract: Lithium barium hexafluoroaluminate (LBAF), LiBaAlF(6), is a new member of the large family of compounds of formula LiA(II)B(III)F(6). These materials display a variety of structures depending on the sizes of the A and B cations. LiBaAlF(6), which is isomorphous with LiBaCoF(6), belongs to the monoclinic P2(1)/c subset and has a three-dimensional network structure consisting of distorted LiF(4)(3-) tetrahedra corner-sharing with AlF(6)(3-) octahedra and BaF(12) polyhedra. All of the atoms reside on general positions. An analysis of the ionic radii of the A cations versus formula volumes for the known members of the family yields a structure map that reasonably segregates the compounds by space group. The data obtained are thus suitable for predicting new isomorphic crystal structures.
authors.affiliation: Institute of Geology and Mineralogy, Siberian Branch of the Russian Academy of Sciences, Russkaya 43, Novosibirsk 58, 630058 Russian Federation.
authors.forename: Alexander A
authors.initials: AA
authors.lastname: Merkulov
authors.forename: Ludmila I
authors.initials: LI
authors.lastname: Isaenko
authors.forename: Sergey I
authors.initials: SI
authors.lastname: Lobanov
authors.forename: Dmitry Yu
authors.initials: DY
authors.lastname: Naumov
authors.forename: Natalia V
authors.initials: NV
authors.lastname: Kuratieva