Abstract
An alkaline-earth-metal iodate fluoride, Ba(IO3)F (1), was discovered by introducing F atoms into alkaline-earth-metal iodates via a hydrothermal method. The pseudo-two-dimensional (2D) [BaF]+ layers and [IO3]- anionic groups built the crystal structure, which obviously exhibited large anisotropies. The birefringence of 1 was initially tested to be 0.1256 at 589.3 nm. Besides, compared with most reported metal iodate crystals, 1 possesses a large band gap (Eg = 4.32 eV). Theoretical calculations proved that the excellent optical characteristics can be attributed to [IO3]- anionic groups and [BaO4F4]10- polyhedra.
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