High-temperature in situ Raman Spectroscopic Study on the Micro-structure of Bi4B2O9 Crystal and Melt †

doi:10.7503/cjcu20190260

Abstract

Abstract:

Raman spectrum of Bi₄B₂O₉ crystal at ambient temperature was measured and calculated via density functional theory and vibration modes of all the peaks were assigned. Then high temperature in situ Raman spectroscopic technique was utilized to measure Raman spectra of Bi₄B₂O₉ crystal from room temperature to 750 ℃(above the melting point) to investigate its micro-structure’s evolution. With the temperature increasing, the lattice lengthens in bond length and broadens in bond angle. After melting, BiO₄ and BiO₅ polyhedron in crystal tends to convert, while BO₃ triangle stays constant. Ab initio method was used to simulate the microstructure of Bi₄B₂O₉ melt cluster, calculate and analyze its Raman spectra. It is found that B atoms in Bi₄B₂O₉ melt form isolated BO₃ triangle structure and Bi ³⁺ cation among BO₃, connecting O atoms out of BO₃, functions as charge balancer.

Key words: Bi₄B₂O₉ crystal, High temperature in situ Raman spectroscopy, Melt micro-structure, Ab initio calculation method

CLC Number:

O641
O657.37

TrendMD:

XU Yandong,YOU Jinglin,WANG Jian,GONG Xiaoye,DING Yani,CAO Peiming,ZHENG Shaobo,WU Yongquan,YU Zhongda. High-temperature in situ Raman Spectroscopic Study on the Micro-structure of Bi₄B₂O₉ Crystal and Melt ^†[J]. Chem. J. Chinese Universities, 2019, 40(10): 2143.

Figures/Tables 7

Fig.1 Crystal structure of Bi4B2O9

Fig.2 Calculated(a) and experimental(b) Raman spectra of Bi4B2O9 crystal

$ν ˙ expt.$ /cm^-1	$ν ˙ calcd.$ /cm^-1	Assignment of vibration mode
148	148	External lattice vibration
173	188	External lattice vibration
198	216	External lattice vibration
355	340	Bending vibration of BO₃
389	378	Asymmetrical stretching vibration of BiO₄
432	448	Stretching vibration of Bi—O bond in BiO₄
529	514	Stretching vibration of Bi—O bond in BiO₅
572	557	Bending vibration of BO₃
620	627	Bending vibration of BO₃
915	903	Symmetric stretching vibration of BO₃
1184	1164	Stretching vibration of BO₃
1238	1237	Stretching vibration of BO₃
1298	1281	Stretching vibration of BO₃
1324	1308	Stretching vibration of BO₃

$ν ˙ expt.$ /cm^-1	$ν ˙ calcd.$ /cm^-1	Assignment of vibration mode
148	148	External lattice vibration
173	188	External lattice vibration
198	216	External lattice vibration
355	340	Bending vibration of BO₃
389	378	Asymmetrical stretching vibration of BiO₄
432	448	Stretching vibration of Bi—O bond in BiO₄
529	514	Stretching vibration of Bi—O bond in BiO₅
572	557	Bending vibration of BO₃
620	627	Bending vibration of BO₃
915	903	Symmetric stretching vibration of BO₃
1184	1164	Stretching vibration of BO₃
1238	1237	Stretching vibration of BO₃
1298	1281	Stretching vibration of BO₃
1324	1308	Stretching vibration of BO₃

Fig.3 Temperature dependent Raman spectra of Bi4B2O9 crystal and its melt ν ˙ /cm-1: (A) 200—1800; (B) 800—1800. Temperature/℃: a. r. t.; b. 200; c. 400; d. 600; e. 700; f. 750.

Fig.4 Simulated cluster model of Bi4B2O9 melt

Fig.5 Raman spectra of the melt and simulated cluster a. Experimental; b. calculated.

$ν ˙$ /cm^-1	Assignment of vibration mode	$ν ˙$ /cm^-1	Assignment of vibration mode
208	External bending vibration	650	Stretching vibration of Bi—O bond
303	Bending vibration of Bi—O—Bi bond	870	Symmetric stretching vibration of BO₃
482	Bending vibration of BO₃	1110	Asymmetric stretching vibration of BO₃
548	Bending vibration of BO₃	1231	Asymmetric stretching vibration of BO₃

$ν ˙$ /cm^-1	Assignment of vibration mode	$ν ˙$ /cm^-1	Assignment of vibration mode
208	External bending vibration	650	Stretching vibration of Bi—O bond
303	Bending vibration of Bi—O—Bi bond	870	Symmetric stretching vibration of BO₃
482	Bending vibration of BO₃	1110	Asymmetric stretching vibration of BO₃
548	Bending vibration of BO₃	1231	Asymmetric stretching vibration of BO₃

References 32

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High-temperature in situ Raman Spectroscopic Study on the Micro-structure of Bi₄B₂O₉ Crystal and Melt ^†

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