Journal
INORGANIC CHEMISTRY
Volume 56, Issue 23, Pages 14697-14705Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.inorgchem.7b02670
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Funding
- National Natural Science Foundation of China [21701173, 21231006, 91622112, 21373222, 21773244]
- Chinese Academy of Sciences [XDB20000000]
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Here, the combination of the strong electropositive lithium and the most electronegative fluorine with the TeO3 group afforded the first lithium fluoride tellurite, namely, Li-7(TeO3)(3)F (P6(3)), which was synthesized by solid-state reactions. Its structure features a novel three-dimensional anionic framework of [Li7O9F](12-) composed of LiO3F and LiO4 tetrahedra with one-dimensional hexagonal tunnels of 12-membered rings along the c-axis, filled by the isolated psi-TeO3 tetrahedra. Notably, this compound displays the largest band gap of 4.75 eV among all of the non-centrosymmetric metal-tellurites reported so far, as well as strong second harmonic generation (SHG) responses (3 x KH2PO4 @1064 nm, 0.2 x beta-BaB2O4 @532 nm) and a large laser damage threshold (73 x AgGaS2). Furthermore, theoretical calculations reveal that the LiO4 and LiO3F tetrahedra also contribute significantly to the SHG response (similar to 30%).
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