TY - JOUR
T1 - Comprehensive structural study of glassy and metastable crystalline BaTi2O5
AU - Yu, Jianding
AU - Kohara, Shinji
AU - Itoh, Keiji
AU - Nozawa, Shunsuke
AU - Miyoshi, Satoru
AU - Arai, Yasutomo
AU - Masuno, Atsunobu
AU - Taniguchi, Hiraki
AU - Itoh, Mitsuru
AU - Takata, Masaki
AU - Fukunaga, Toshiharu
AU - Koshihara, Shin Ya
AU - Kuroiwa, Yoshihiro
AU - Yoda, Shinichi
PY - 2009/1/27
Y1 - 2009/1/27
N2 - The structures of glassy and metastable crystalline BaTi2O5 fabricated by the containerless method were comprehensively investigated by combined X-ray and neutron diffractions, XANES analyses, and computer simulations. The three-dimensional atomic structure of glassy BaTi 2O5 (g-BaTi2O5), simulated by Reverse Monte Carlo (RMC) modeling on diffraction data, shows that extremely distorted TiO5polyhedra interconnected with both corner- and edge-shared oxygen formed a higher packing density structure than that of conventional silicate glass linked with only corner-sharing of SiO4 polyhedra. In addition, XANES measurement revealed that five-coordinated TiO5 polyhedra were formable in the crystallized metastable α- and β-BaTi2O5 phases. The structure of metastable β-BaTi2O5 was solved by ab initio calculation, and refined by Rietveld refinement as group Pnma with unit lattices a = 10.23784(4) A, b = 3.92715(1) A, c = 10.92757(4) A. Our results show that the glass-forming ability enhanced by containerless processing, not by "strong glass former", fabricated new bulk oxide glasses with novel structures and properties.
AB - The structures of glassy and metastable crystalline BaTi2O5 fabricated by the containerless method were comprehensively investigated by combined X-ray and neutron diffractions, XANES analyses, and computer simulations. The three-dimensional atomic structure of glassy BaTi 2O5 (g-BaTi2O5), simulated by Reverse Monte Carlo (RMC) modeling on diffraction data, shows that extremely distorted TiO5polyhedra interconnected with both corner- and edge-shared oxygen formed a higher packing density structure than that of conventional silicate glass linked with only corner-sharing of SiO4 polyhedra. In addition, XANES measurement revealed that five-coordinated TiO5 polyhedra were formable in the crystallized metastable α- and β-BaTi2O5 phases. The structure of metastable β-BaTi2O5 was solved by ab initio calculation, and refined by Rietveld refinement as group Pnma with unit lattices a = 10.23784(4) A, b = 3.92715(1) A, c = 10.92757(4) A. Our results show that the glass-forming ability enhanced by containerless processing, not by "strong glass former", fabricated new bulk oxide glasses with novel structures and properties.
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U2 - 10.1021/cm802483w
DO - 10.1021/cm802483w
M3 - Article
AN - SCOPUS:61849159226
SN - 0897-4756
VL - 21
SP - 259
EP - 263
JO - Chemistry of Materials
JF - Chemistry of Materials
IS - 2
ER -