Preparation, crystal structure and thermal expansion of a new bismuth barium borate, BaBi2B4O10

Single crystals of a new compound, BaBi2B4O10 were grown by cooling a melt with the stoichiometric composition. The crystal structure of the compound has been solved by direct methods and refined to R1=0.049 (wR=0.113) on the basis of 1813 unique observed reflections (|Fo|>4σ|Fo|). It is monoclinic, space group P21/c, a=10.150(2), b=6. 362(1), c=12.485(2) Å, β=102.87(1)o, V=786.0(2) Å3, Z=4. The structure is based upon anionic thick layers that are parallel to (001). The layers can be described as built from alternating novel borate [B4O10]8−∞ chains and bismuthate [Bi2O5]4−∞ chains extended along b-axis. The borate chains are composed of [B3O8]7− triborate groups of three tetrahedra and single triangles with a [BO2]− radical. The borate chains are interleaved along the c-axis with rows of the Ba2+ cations so that the Ba atoms are located within the layers. The layers are connected by two nonequivalent Ba–O bonds as well as by two equivalent Bi–O bonds with bond valences in the range of 0.2–0.3 v.u.