Abstract
A new member of alkali-lead carbonate fluoride system, NaPb2(CO3)2Fx(OH)1-x(0 < x ≤ 1), has been found. The NaPb2(CO3)2F0.9(OH)0.1 as one of representatives, its crystal structure has been identified by single crystal X-ray diffraction analysis, which crystallized in the hexagonal system with a centrosymmetric P63/mmc (No. 194) space group. The structure exhibited a two-dimensional crystal structure consisting of double-layered [Pb2(CO3)2(F/O)]∞ with (F/O) acted as bridge. The crystal exhibited high transparency in a wide spectral region ranging from UV to near-IR and a wide band gap of 4.28 eV. To compare with isomorphic KPb2(CO3)2F, the first-principles calculations for NaPb2(CO3)2F were preformed, showing a large birefringence (Δn = 0.269, λ = 1064 nm), and indicating its potential applications as UV birefringence crystal.
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