Fig. 4: Crystal structure and theoretical calculations on structure-property relations of LiBO2. | Light: Science & Applications

Fig. 4: Crystal structure and theoretical calculations on structure-property relations of LiBO2.

From: An excellent deep-ultraviolet birefringent material based on [BO2]∞ infinite chains

Fig. 4: Crystal structure and theoretical calculations on structure-property relations of LiBO2.

a Crystal structure of LiBO2 viewed along a-axis and the [BO2]∞ chains with a dihedral angle (DA) of 3.72 ° between adjacent [BO3] planes. b Average polarizability anisotropy per oxygen atom of [BO2]∞ chains with different dihedral angles. The number of [BO3] groups were chosen from 1 to 15 in the calculation. Structural models for Ca(BO2)2, NbMoBO6 and KBe2B3O7 are retrieved from Refs. 41,56,57, respectively. c Electron band structure of LiBO2. The arrow indicates the direct band gap. d Total and partial density of states (DOS) of LiBO2. e Calculated birefringence of LiBO2. f Electron density difference of LiBO2

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