title: [Microstructure study on bismuth triborate crystal and its melt at high temperature by Raman spectroscopy].
abstract: Temperature dependent Raman spectra of BiB3 O6 crystal and its melt were recorded and the microstructure of BiB3 O6 melt was predicted. Multiple theoretical methods including quantum chemistry ab initio calculation and DFT (Density Function Theory) methods were applied to simulate the BiB3 O6 crystal and melt structure and Raman spectra. It was demonstrated that B-O triangles and Bi lattice in the crystal reveal little affected in structure while B-O tetrahedra shows severe distortion with increasing temperature, especially B-O tetrahedra disappears after being completely melt. The microstructure of BiB3 O6 melt consists of six-member ring, [B6 O12](6-), which varies in bond lengths and angles individually. Cation Bi behaves to balance the charge of anion cluster, and the oxygen coordination number of cation Bi is 3, different from the crystal situation in which cation Bi is coordinated with 6 oxygens.
authors.affiliation: School of Materials Science and Engineering, Shanghai University, Shanghai 200072, China. jizifang@126.com
authors.forename: Zi-fang
authors.initials: ZF
authors.lastname: Ji
authors.forename: Jing-lin
authors.initials: JL
authors.lastname: You
authors.forename: Patrick
authors.initials: P
authors.lastname: Simon
authors.forename: Yuan-yuan
authors.initials: YY
authors.lastname: Wang
authors.forename: Min
authors.initials: M
authors.lastname: Hou
authors.forename: Li-hong
authors.initials: LH
authors.lastname: Wang
authors.forename: Guo-chun
authors.initials: GC
authors.lastname: Zhang
authors.forename: Song-ming
authors.initials: SM
authors.lastname: Wan
authors.forename: Pei-zhen
authors.initials: PZ
authors.lastname: Fu
authors.forename: Yi-cheng
authors.initials: YC
authors.lastname: Wu
authors.forename: Shao-tang
authors.initials: ST
authors.lastname: Yin