BeO6 Trigonal Prism with Ultralong Be-O Bonds Observed in a Deep Ultraviolet Optical Crystal Li13BeBe6B9O27

Yi-Gang Chen; Meiling Xing; Yao Guo; Zheshuai Lin; Xiujun Fan; Xian-Ming Zhang

doi:10.1021/acs.inorgchem.8b03435

BeO₆ Trigonal Prism with Ultralong Be-O Bonds Observed in a Deep Ultraviolet Optical Crystal Li₁₃BeBe₆B₉O₂₇

Inorg Chem. 2019 Feb 4;58(3):2201-2207. doi: 10.1021/acs.inorgchem.8b03435. Epub 2019 Jan 22.

Authors

Yi-Gang Chen¹, Meiling Xing¹, Yao Guo², Zheshuai Lin³, Xiujun Fan^{1

4}, Xian-Ming Zhang¹

Affiliations

¹ Key Laboratory of Magnetic Molecules and Magnetic Information Material of Ministry of Education, School of Chemistry and Material Science , Shanxi Normal University , Linfen 041004 , China.
² Department of Chemical and Environmental Engineering , Anyang Institute of Technology , Anyang 455000 , China.
³ Beijing Center for Crystal R&D, Key Lab of Functional Crystals and Laser Technology of Chinese Academy of Sciences , Technical Institute of Physics and Chemistry, Chinese Academy of Sciences , Beijing 100190 , China.
⁴ Institute of Crystalline Materials , Shanxi University , Taiyuan 030006 , China.

PMID: 30666876
DOI: 10.1021/acs.inorgchem.8b03435

Abstract

Beryllium (Be) has high ionization energy (9.32 eV) with the greatest degree of covalency in the group IIA elements, and BeO₄ tetrahedra (and BeO₃ triangles) with covalent character are generally presented in beryllates. An unprecedented BeO₆ trigonal prism with ultralong Be-O bonds as well as a BeO₄ common tetrahedron is discovered in a new deep ultraviolet crystal Li₁₃BeBe₆B₉O₂₇ (LBeBBO) with a _∞²[Be₆B₉O₃₃] double-layer framework. The BeO₆ unit and its bond character are verified by an isostructural crystal Li₁₃(Mg_0.45Be_0.55)Be₆B₉O₂₇, while the orbital theory and charge density difference further clarify the ionic character of the BeO₆ unit. Phonon dispersion confirms the structural stability of LBeBBO.