Investigation of the structure and phase transitions in the novel A-site substituted distorted perovskite compound Na0.5Bi0.5TiO3

被引:866
作者
Jones, GO [1 ]
Thomas, PA [1 ]
机构
[1] Univ Warwick, Dept Phys, Coventry CV4 7AL, W Midlands, England
来源
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS | 2002年 / 58卷
关键词
D O I
10.1107/S0108768101020845
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Rietveld neutron powder profile analysis of the compound Na0.5Bi0.5TiO3 (NBT) is reported over the temperature range 5-873 K. The sequence of phase transitions from the high-temperature prototypic cubic structure (above 813 K), to one of tetragonal (673-773 K) and then rhombohedral structures (5-528 K) has been established. Coexisting tetragonal/cubic (773-813 K) and rhombohedral/tetragonal (with an upper temperature limit of 145 K between 528 and 673 K) phases have also been observed. Refinements have revealed that the rhombohedral phase, space group R3c, with a(H) = 5.4887 (2), c(H) = 13.5048 (8) Angstrom, V = 352.33 (3) Angstrom(3), Z = 6 and D-x = 5.99 Mg m(-3), exhibits an antiphase, a(-)a(-)a(-) oxygen tilt system, omega = 8.24 (4)degrees, with parallel cation displacements at room temperature. The tetragonal phase, space group P4bm, with a(T) = 5.5179 (2), c(T) = 3.9073 (2) Angstrom, V = 118.96 (1) Angstrom(3), Z = 2 and D-x = 5.91 Mg m(-3), possesses an unusual combination of in-phase, a(0)a(0)c(+) oxygen octahedra tilts, omega = 3.06 (2)degrees, and antiparallel cation displacements along the polar axis. General trends of cation displacements and the various deviations of the octahedral network from the prototypic cubic perovskite structure have been established and their systematic behaviour with temperature is reported. An investigation of phase transition behaviour using second harmonic generation (SHG) to establish the centrosymmetric or non-centrosymmetric nature of the various phases is also reported.
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页码:168 / 178
页数:11
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