Reinvestigation and Characterization of the Magnesium Borate Fluoride Mg5(BO3)F
The magnesium borate fluoride Mg5(BO3)3F was grown by spontaneous crystallization with molten flux based on the MgF2-LiFNa2CO3-H3BO3 solvent.Structure solution from single-crystal X-ray diffraction shows that the title compound crystallizes in the orthorhombic space group Pnma(No.62)with cell dimensions of a = 10.068(5)-,b = 14.858(7)(A),c = 4.540(2)(A) And Z = 4.Its structure features a three-dimensional(3D)Mg-O-F framework composed of MgO5F and MgO6 polyhedra and isolated BO3 groups.The detailed structure comparison referred to Mg5(BO3)3F,Mg3BO3F3 and β-Mg2BO3F was carried out.The infrared spectrum(IR)and the bond valence sum(BVS)calculations of Mg5(BO3)3F verify the validity of the structure.The calculated band structure and the density of states of Mg5(BO3)3F suggest that its indirect bandgap is 5.27 eV.The compound was additionally investigated by UV/Vis-NIR diffuse reflectance spectroscopy and thermal analysis.
Mg5(BO3)3F Magnesium Boron Fluorine Crystal structure Diffuse reflectance spectroscopy
Chunyan Bai Shujuan Han Shilie Pan Qiang Bian Zhihua Yang Xingwen Zhang Xiaoxia Lin Qun Jing
Key Laboratory of Functional Materials and Devices for Special Environments of CAS Xinjiang Key Labo Key Laboratory of Functional Materials and Devices for Special Environments of CAS Xinjiang Key Labo
国内会议
大连
英文
716-721
2016-09-24（万方平台首次上网日期，不代表论文的发表时间）