Abstract
Crystal of a new neodymium oxyborate fluoride Nd 6Li(BO 3) 3O 4F 2 was grown by the flux method. Its structure, determined by single crystal x-ray diffraction, belongs to the space group C2/c with cell parameters of a = 12.0629(2) Å, b = 6.94650(10) Å, c = 16.0528(3) Å, β = 104.5360(10)°. In the structure, Nd atoms coordinate to oxygen or fluorine atoms to yeild 7 or 8 coordinated Nd(O,F)n polyhedra. Those polyhedra are edge-shared to form a double layer of (Nd 12O 23F 4) 14− fluorite blocks. The blocks are linked by oxygen atoms of planar BO 3 groups in the c direction into a 3-dimensional network. Another novel element in the structure is that Li coordinates to 6 oxygen atoms from three BO 3 groups forming a propeller like arrangement, and theoretical calculation shows that such arrangement should give 3/4 that of BO 3 contribution to second harmonic effect. The crystal shows deep violet color with typical Nd 3+ optical absorption and a UV transmission cut-off of 260 nm.
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