Abstract
The new material Ba 5(B 2O 5) 2F 2 represents the first confirmed structure of a pyroborate-halide anionic mixture in a crystalline phase. The structure contains four formula units in the monoclinic space group C2/ c (No. 15) with cell parameters a = 20.726(3) Å, b = 7.115(2), c = 8,589(2), β = 95.05(5)°, and V = 1261.7(5) Å 3. Its characterization reveals a three-dimensional structure of three face- and edge-sharing Ba-centered polyhedra that are also united through nonplanar pyroborate anions. These irregular polyhedra are eight- and nine-coordinate, and contain one or two F atom(s) at their peripheries. The geometry of the pyroborate is unusual in that the principal planes of the double triangles are rotated from one another by 86.6(1)°, the closest angular approach to the theoretical 90° limit of any known pyroborate; its B-O-B angle of 121.6(5)°, however, is typical. Differential thermal analysis reveals single events on heating and cooling that are indicative of a congruently melting compound.
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