Growth and structure redetermination of a nonlinear BaAlBO3F2 crystal

• Published in: Solid state sciences Vol. 13; no. 5; pp. 875 - 878
• Main Authors: Hu, Zhanggui, Yue, Yinchao, Chen, Xuean, Yao, Jiyong, Wang, Jianuo, Lin, Zheshuai
• Format: Journal Article
• Language: English
• Published: Issy-les-Moulineaux Elsevier Masson 01.05.2011
• Subjects: Automated; Coefficients; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Condensed matter: structure, mechanical and thermal properties; Cross-disciplinary physics: materials science; rheology; Crystal structure; Crystals; Diffractometers; Electron states; Exact sciences and technology; Growth from solutions; Materials science; Mathematical analysis; Methods of crystal growth; physics of crystal growth; Methods of electronic structure calculations; Nonlinearity; Physics; Solid state; Structure of solids and liquids; crystallography; Structure of specific crystalline solids; Theory and models of crystal growth; physics of crystal growth, crystal morphology and orientation; Space groups; Non linear material; A1. Crystal structure; Crystal seeds; technique; XRD; B2. Nonlinear optical crystals; Crystal perfection; A1. X-ray diffraction; A2. Middle-seeded solution growth; Four circle diffractometer; Growth mechanism; Density functional method; Crystal growth from solutions; Non linear effect; Crystal morphology; Crystal structure
• ISSN: 1293-2558; 1873-3085
• DOI: 10.1016/j.solidstatesciences.2011.03.002

A nonlinear crystal BaAlBO3F2 (BABF) with desired morphologies, high quality and sizes up to 50ANBAANB40ANBAANB25ANBmm3 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 A= 2c instead of P 6 A= reported previously. The first-principles calculations also verify that the former structure is more energetically favorable.