Ba(IO3)F: An Alkaline-Earth-Metal Iodate Fluoride Crystal with Large Band Gap and Birefringence

Huixin Fan; Guang Peng; Chensheng Lin; Kaichuang Chen; Shunda Yang; Ning Ye

doi:10.1021/acs.inorgchem.0c00945

Ba(IO₃)F: An Alkaline-Earth-Metal Iodate Fluoride Crystal with Large Band Gap and Birefringence

Inorg Chem. 2020 Jun 1;59(11):7376-7379. doi: 10.1021/acs.inorgchem.0c00945. Epub 2020 May 13.

Authors

Huixin Fan^{1

2

3}, Guang Peng^{1

2}, Chensheng Lin¹, Kaichuang Chen^{1

2}, Shunda Yang^{1

2}, Ning Ye^{1

2}

Affiliations

¹ Key Laboratory of Optoelectronic Materials Chemistry and Physics, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002, P. R. China.
² Fujian Science & Technology Innovation Laboratory for Optoelectronic Information of China, Fuzhou, Fujian 350108, P. R. China.
³ University of the Chinese Academy of Sciences, Beijing 100049, P. R. China.

PMID: 32401023
DOI: 10.1021/acs.inorgchem.0c00945

Abstract

An alkaline-earth-metal iodate fluoride, Ba(IO₃)F (1), was discovered by introducing F atoms into alkaline-earth-metal iodates via a hydrothermal method. The pseudo-two-dimensional (2D) [BaF]⁺ layers and [IO₃]^- anionic groups built the crystal structure, which obviously exhibited large anisotropies. The birefringence of 1 was initially tested to be 0.1256 at 589.3 nm. Besides, compared with most reported metal iodate crystals, 1 possesses a large band gap (E_g = 4.32 eV). Theoretical calculations proved that the excellent optical characteristics can be attributed to [IO₃]^- anionic groups and [BaO₄F₄]^10- polyhedra.