Structure modulations in nonlinear optical (NLO) materials Cs(2)TB4O9 (T = Ge, Si)

Zhengyang Zhou; Xiang Xu; Rao Fei; Jianggao Mao; Junliang Sun

doi:10.1107/S2052520615019733

Structure modulations in nonlinear optical (NLO) materials Cs(2)TB4O9 (T = Ge, Si)

Acta Crystallogr B Struct Sci Cryst Eng Mater. 2016 Apr;72(Pt 2):194-200. doi: 10.1107/S2052520615019733. Epub 2016 Mar 1.

Authors

Zhengyang Zhou¹, Xiang Xu², Rao Fei¹, Jianggao Mao², Junliang Sun¹

Affiliations

¹ College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, People's Republic of China.
² State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002, People's Republic of China.

PMID: 27048721
DOI: 10.1107/S2052520615019733

Abstract

Incommensurately modulated borate structures of a new type were studied in detail in the nonlinear optical (NLO) materials Cs(2)TB4O9 (T = Ge, Si) using single-crystal X-ray diffraction techniques. The structures were solved by the charge-flipping algorithm in the superspace group I2(αβ0)0. The refinement results strongly suggest that the main structure modulation feature of Cs(2)TB4O9 is the ordering of the O atoms. With these modulated structure models, the unreasonable B-O distances in the average structures were explained as the ordering of BO4 and BO3.

Keywords: borates; incommensurate structure; nonlinear optics; occupancy modulation.

Publication types

Research Support, Non-U.S. Gov't