Polymorphism of LiCdBO3: Crystal structures, phase transitions and optical characterizations 2023.100026-Chinese Journal of Structural Chemistry

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Accurate design and synthesis of nonlinear optical crystals employing KBe₂BO₃F₂ as structural template
Tao Ouyang, Yaoguo Shen*, Sangen Zhao

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Polymorphism of LiCdBO₃: Crystal structures, phase transitions and optical characterizations

Qingxiong Liu, Qian Wu*, Tianyu Wang, Lei Kang, Zheshuai Lin, Yonggang Wang, Mingjun Xia*

Cite this article: Chin. J. Struct. Chem., 2023, 42: 100026 DOI: 10.1016/j.cjsc.2023.100026

Publication date: January 15, 2023

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ABSTRACT

We identified two new polymorphic phases of LiCdBO₃, referred as m- and t-LiCdBO₃ according to their crystallization temperatures from low to high. The arrangement of BO₃ groups affected by the CdO₅ pentahedra leads to the space group of polymorphic LiCdBO₃. In addition, h-LiCdBO₃ undergoes a phase transformation m-LiCdBO₃ at 657 C whereast-LiCdBO₃ cannot be obtained by heating the LiCdBO₃ powder sample until it melted, while identified from the melted product. A noncentrosymmetric-to-centrosymmetric symmetry breaking phase transition offers a sharp transition from SHG-on to SHG-off state between low and high temperature. Furthermore, theoretical calculations of three polymorphisms of LiCdBO₃ were carried out to better understand the structure-optical property relationship.

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