title: Investigation on the Structure of a LiB3O5-Li2Mo3O10High-Temperature Solution for Understanding the Li2Mo3O10Flux Behavior.
abstract: LiB3O5is the most widely used nonlinear optical crystal. Li2Mo3O10(a nominal composition) is a typical flux used to produce large-sized and high-quality LiB3O5crystals. The structure of the LiB3O5-Li2Mo3O10high-temperature solution is essential to understanding the flux behavior of Li2Mo3O10but still remains unclear. In this work, high-temperature Raman spectroscopy combined with density functional theory (DFT) was applied to study the LiB3O5-Li2Mo3O10solution structure. Raman spectra of a LiB3O5-Li4Mo5O17-Li2Mo4O13polycrystalline mixture were recorded at different temperatures until the mixture melted completely. The solution structure was deduced from the spectral changes and verified by DFT calculations. When the mixture began to melt, its molybdate component first changed into the Li2Mo3O10melt; meanwhile, the complicated molybdate groups existing in the crystalline state transformed into Mo3O102-groups, which are formed by three corner-sharing MoO3Ø-/MoO2Ø2(Ø = bridging oxygen atom) tetrahedra. When LiB3O5dissolved in the Li2Mo3O10melt, the crystal structure collapsed into polymeric chains of [B3O4Ø2-]n. Its basic structural unit, the B3O4Ø2-ring, coordinated with the Mo3O102-group to form a MoO3·B3O4Ø2-complex and a Mo2O72-group. On the basis of the LiB3O5-Li2Mo3O10solution structure, we discuss the LiB3O5crystal growth mechanism and the compositional dependence of the solution viscosity.
authors.affiliation: Anhui Key Laboratory for Photonic Devices and Materials, Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences , Hefei 230031, China.
authors.forename: Songming
authors.identifier: http://orcid.org/0000-0002-8923-7914
authors.initials: S
authors.lastname: Wan
authors.affiliation: Anhui Key Laboratory for Photonic Devices and Materials, Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences , Hefei 230031, China.|University of Science and Technology of China , Hefei 230026, China.
authors.forename: Guimei
authors.initials: G
authors.lastname: Zheng
authors.affiliation: Anhui Key Laboratory for Photonic Devices and Materials, Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences , Hefei 230031, China.|University of Science and Technology of China , Hefei 230026, China.
authors.forename: Yanan
authors.initials: Y
authors.lastname: Yao
authors.affiliation: Anhui Key Laboratory for Photonic Devices and Materials, Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences , Hefei 230031, China.|University of Science and Technology of China , Hefei 230026, China.
authors.forename: Bo
authors.initials: B
authors.lastname: Zhang
authors.affiliation: Anhui Key Laboratory for Photonic Devices and Materials, Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences , Hefei 230031, China.|University of Science and Technology of China , Hefei 230026, China.
authors.forename: Xiaodong
authors.initials: X
authors.lastname: Qian
authors.affiliation: Technical Institute of Physics and Chemistry, Chinese Academy of Sciences , Beijing 100080, China.
authors.forename: Ying
authors.initials: Y
authors.lastname: Zhao
authors.affiliation: Technical Institute of Physics and Chemistry, Chinese Academy of Sciences , Beijing 100080, China.
authors.forename: Zhanggui
authors.initials: Z
authors.lastname: Hu
authors.affiliation: School of Material Science and Engineering, Shanghai University , Shanghai 200072, China.
authors.forename: Jinglin
authors.initials: J
authors.lastname: You