硼酸盐体系荧光粉(英文).pdfVIP

Chem. Mater. 2001, 13, 1841 1847 1841 Syntheses, Crystal and Electronic Structures, and Linear Optics of LiMBO3 (M Sr, Ba) Orthoborates W.-D. Cheng,* H. Zhang, Q.-S. Lin, F.-K. Zheng, and J.-T. Chen Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, State Key Laboratory of Structural Chemistry, Fuzhou, Fujian 350002, People’s Republic of China Received October 10, 2000. Revised Manuscript Received March 7, 2001 The syntheses, crystal and electronic structures, and linear optical properties of the new orthoborates LiMBO3 (M Sr, Ba) are reported here. These compounds, which crystallize in the monoclinic space group P21/n with cell dimensions a 6.476(2), b 6.684(3), c 6.843(3) Å, 109.41(3)°, and Z 4 for M Sr, a 6.372(1), b 7.022(3), c 7.058(1) Å, 113.89(1)°, and Z 4 for M Ba, are modeled in terms of the cluster units (LiMBO ) . 3 2 The calculated electronic structures show that the top of the valence band consists of mostly the O 2p orbitals and the bottom of the conduction band consists of cationic orbitals. The dynamic refractive indices of these orthoborates are obtained in the framework of the INDO/ SCI approximation together with the “sum-over-states” method. It is found that the refractive index is larger for LiSrBO3 than for LiBaBO3 and the charge transfer from O2 anionic orbitals to cationic orbitals appears to provide significant co