Raman spectra of a vanadoborate （Na3VO2B6Oll） crystal from room temperature up to the melting point have been recorded. The main internal vibrational modes of the crystal have been assigned. It was found that all th...Raman spectra of a vanadoborate （Na3VO2B6Oll） crystal from room temperature up to the melting point have been recorded. The main internal vibrational modes of the crystal have been assigned. It was found that all the Raman bands exhibit decreases in frequency and the widths of the Raman bands increase with the increase of temperature. However, no phase transition was observed under 525 ℃. The micro-structure of its melt was studied by quantum chemistry ab initio calculation. The continuous three-dimensional network of the crystal collapsed and transformed into VO4 and VBO6 clusters during the melting process with an isomerization reaction from four-coordinated boron to a three-coordinated species.展开更多
A hydrothermal reaction of NaVO3, Ce(NO3)3, H3BO3, 2,2′ bipyridine and water in a molar of 1∶2∶3∶2∶333 gives a yellow crystal [(C10H8N2)2VO2](H2BO3)·3H2O. It crystallizes in a triclinic with space group and ...A hydrothermal reaction of NaVO3, Ce(NO3)3, H3BO3, 2,2′ bipyridine and water in a molar of 1∶2∶3∶2∶333 gives a yellow crystal [(C10H8N2)2VO2](H2BO3)·3H2O. It crystallizes in a triclinic with space group and unit cell parameters a=0.6643(1)nm, b=1.1794(2)nm, c=1.4822(3)nm, α=101.39(3)°, β=101.59(3)°, γ=97.15(3)°, Z=2, Dc=1.542g·cm-3, μ=0.508mm-1, F(000)=528, R1=0.0736, wR2=0.1998,Goof=1.071. X ray crystallographic study showed that the VN4O2 octahedron unit is distorted, in which the V1 atom is coordinated by two terminal O1 and O2 atoms, and N1, N2, N3 and N4 atoms from two 2,2′ bipy ligands. The hydrogen bonding are observed between 2,2′ bipy and adjacent terminal oxygen atom. It is noteworthy that π πstacking interaction between adjacent 2,2′ bipy groups plays an significant role in stabilization of the structure of crystal. CCDC: 194327.展开更多
基金Project supported by the National Natural Science Foundation of China(Grant Nos.51302268 and 51102239)the Natural Science Foundation of Anhui Province,China(Grant No.KJ2015A339)
文摘Raman spectra of a vanadoborate （Na3VO2B6Oll） crystal from room temperature up to the melting point have been recorded. The main internal vibrational modes of the crystal have been assigned. It was found that all the Raman bands exhibit decreases in frequency and the widths of the Raman bands increase with the increase of temperature. However, no phase transition was observed under 525 ℃. The micro-structure of its melt was studied by quantum chemistry ab initio calculation. The continuous three-dimensional network of the crystal collapsed and transformed into VO4 and VBO6 clusters during the melting process with an isomerization reaction from four-coordinated boron to a three-coordinated species.
文摘A hydrothermal reaction of NaVO3, Ce(NO3)3, H3BO3, 2,2′ bipyridine and water in a molar of 1∶2∶3∶2∶333 gives a yellow crystal [(C10H8N2)2VO2](H2BO3)·3H2O. It crystallizes in a triclinic with space group and unit cell parameters a=0.6643(1)nm, b=1.1794(2)nm, c=1.4822(3)nm, α=101.39(3)°, β=101.59(3)°, γ=97.15(3)°, Z=2, Dc=1.542g·cm-3, μ=0.508mm-1, F(000)=528, R1=0.0736, wR2=0.1998,Goof=1.071. X ray crystallographic study showed that the VN4O2 octahedron unit is distorted, in which the V1 atom is coordinated by two terminal O1 and O2 atoms, and N1, N2, N3 and N4 atoms from two 2,2′ bipy ligands. The hydrogen bonding are observed between 2,2′ bipy and adjacent terminal oxygen atom. It is noteworthy that π πstacking interaction between adjacent 2,2′ bipy groups plays an significant role in stabilization of the structure of crystal. CCDC: 194327.
