Growth and structure redetermination of a nonlinear BaAlBO3F2 crystal
Growth and structure redetermination of a nonlinear BaAlBO3F2 crystal
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非线性 BaAlBO3F2 晶体的生长和结构重定
DOI：
10.1016/j.solidstatesciences.2011.03.002
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发表时间：
2011-05-01
影响因子：
3.5
通讯作者：
Lin, Zheshuai
中科院分区：
文献类型：
--
作者：
Hu, Zhanggui;Yue, Yinchao;Lin, Zheshuai
采用中间籽晶溶液法生长了BaAlBO（3）F（2）（BABF）非线性晶体。非线性系数的测量导致人们怀疑2002年确定的空间群是不完整的。因此，我们使用高质量的小晶体，在理学AFC7R自动四圆衍射仪上重新检查了晶体结构。BABF的晶体结构归属于新的空间群P（6），而不是以前报道的P（6）。第一性原理计算也证实了前一种结构在能量上更有利。(C)2011年Elsevier Masson SAS。All rights reserved.
A nonlinear crystal BaAIBO(3)F(2) (BABF) with desired morphologies, high quality and sizes up to 50 x 40 x 25 mm(3) had been successfully grown by the middle-seeded solution growth technique. Nonlinear coefficient measurement leads to the suspicion that the space group determined in 2002 was incomplete. We have thus reexamined the crystal structure on an automated Rigaku AFC7R four-circle diffractometer with the use of a high-quality small crystal. The crystal structure of BABF is now assigned with a new space group of P (6) over bar 2c instead of P (6) over bar reported previously. The first-principles calculations also verify that the former structure is more energetically favorable. (C) 2011 Elsevier Masson SAS. All rights reserved.