A new barium aluminoborate, Ba2Al4B6O17, has been synthesized by the hightemperature solution reaction at 780 ℃. The single-crystal XRD analysis shows that it crystallizes in triclinic space group P■ with a = 8.9601...A new barium aluminoborate, Ba2Al4B6O17, has been synthesized by the hightemperature solution reaction at 780 ℃. The single-crystal XRD analysis shows that it crystallizes in triclinic space group P■ with a = 8.9601(5), b = 9.1835(6), c = 10.6574(7) ?, a = 95.050(6)°, b = 111.569(5)°, g = 90.280(6)°, V = 811.71(9) ?3, Z = 2, Mr = 719.46, Dc = 2.944 g/cm3, μ = 5.127 mm-1, F(000) = 660, R = 0.0361 and wR = 0.0855 for 3846 observed reflections and 262 variables. This compound represents a new structure that features a three-dimensional [Al4B6O17]n4n- framework constructed by AlO4 tetrahedra, BO3 triangles, and B2O54-groups composed of two corner-sharing BO3 triangles, with intersecting open channels accommodating Ba2+ cations. It melts incongruently at 849 ℃. The existence of BO3 groups is confirmed by FT-IR and Raman spectra. The insulating nature with an optical band gap of about 3.50 eV is revealed by UV-VIS diffuse reflectance spectrum. Band structure calculations indicate that it is an indirect band material.展开更多
基金Supported by the National Natural Science Foundation of China(No.20871012)
文摘A new barium aluminoborate, Ba2Al4B6O17, has been synthesized by the hightemperature solution reaction at 780 ℃. The single-crystal XRD analysis shows that it crystallizes in triclinic space group P■ with a = 8.9601(5), b = 9.1835(6), c = 10.6574(7) ?, a = 95.050(6)°, b = 111.569(5)°, g = 90.280(6)°, V = 811.71(9) ?3, Z = 2, Mr = 719.46, Dc = 2.944 g/cm3, μ = 5.127 mm-1, F(000) = 660, R = 0.0361 and wR = 0.0855 for 3846 observed reflections and 262 variables. This compound represents a new structure that features a three-dimensional [Al4B6O17]n4n- framework constructed by AlO4 tetrahedra, BO3 triangles, and B2O54-groups composed of two corner-sharing BO3 triangles, with intersecting open channels accommodating Ba2+ cations. It melts incongruently at 849 ℃. The existence of BO3 groups is confirmed by FT-IR and Raman spectra. The insulating nature with an optical band gap of about 3.50 eV is revealed by UV-VIS diffuse reflectance spectrum. Band structure calculations indicate that it is an indirect band material.
