Table 1. Refined Structural Parameters of the Pulverized SrTb2O4 Samples I, II, and III from Zones l, m, and n (Figure 2), Respectively, Including Space Group Pnam, Lattice Constants, Unit-Cell Volume, Density (Calculated with the Refinement), Atomic Positions, Isotropic Thermal Parameters (B), and Goodness of Fita.
parameter | I | II | III |
---|---|---|---|
a (Å) | 10.0910(3) | 10.0955(5) | 10.0983(3) |
b (Å) | 11.9898(4) | 11.9996(7) | 11.9998(4) |
c (Å) | 3.4463(1) | 3.4489(2) | 3.4506(1) |
α(β,γ) (°) | 90 | 90 | 90 |
V (Å3) | 416.968(25) | 417.814(42) | 418.132(24) |
density (g/cm3) | 7.479(1) | 7.464(1) | 7.458(1) |
Sr(4c) x | 0.7488(6) | 0.7486(5) | 0.7493(5) |
Sr(4c) y | 0.6490(5) | 0.6495(4) | 0.6494(4) |
Sr(4c) z | 0.25 | 0.25 | 0.25 |
Sr(4c) B (Å2) | 2.47(1) | 1.79(1) | 2.13(9) |
Tb1(4c) x | 0.4241(5) | 0.4251(4) | 0.4242(4) |
Tb1(4c) y | 0.1111(3) | 0.1120(3) | 0.1118(3) |
Tb1(4c) z | 0.25 | 0.25 | 0.25 |
Tb1(4c) B (Å2) | 2.55(6) | 2.64(6) | 2.83(4) |
Tb2(4c) x | 0.4173(5) | 0.4184(4) | 0.4184(4) |
Tb2(4c) y | 0.6124(3) | 0.6119(3) | 0.6116(3) |
Tb2(4c) z | 0.25 | 0.25 | 0.25 |
Tb2(4c) B (Å2) | 2.55(6) | 2.64(6) | 2.83(4) |
O1(4c) x | 0.2187(3) | 0.2233(3) | 0.2249(3) |
O1(4c) y | 0.1891(2) | 0.1694(2) | 0.1856(2) |
O1(4c) z | 0.25 | 0.25 | 0.25 |
O1(4c) B (Å2) | 0.83(3) | 2.64(3) | 2.16(2) |
O2(4c) x | 0.1318(2) | 0.1467(2) | 0.1493(2) |
O2(4c) y | 0.4854(2) | 0.4730(2) | 0.4719(2) |
O2(4c) z | 0.25 | 0.25 | 0.25 |
O2(4c) B (Å2) | 0.83(3) | 2.64(3) | 2.16(2) |
O3(4c) x | 0.4780(3) | 0.4788(3) | 0.4958(3) |
O3(4c) y | 0.7905(2) | 0.8076(2) | 0.7949(2) |
O3(4c) z | 0.25 | 0.25 | 0.25 |
O3(4c) B (Å2) | 0.83(3) | 2.64(3) | 2.16(2) |
O4(4c) x | 0.3935(2) | 0.3867(2) | 0.3941(2) |
O4(4c) y | 0.4018(2) | 0.3954(2) | 0.4007(2) |
O4(4c) z | 0.25 | 0.25 | 0.25 |
O4(4c) B (Å2) | 0.83(3) | 2.64(3) | 2.16(2) |
Rp | 3.87 | 3.79 | 3.55 |
Rwp | 4.96 | 4.84 | 4.49 |
Rexp | 2.65 | 3.20 | 3.10 |
χ2 | 3.49 | 2.28 | 2.10 |
The Wyckoff site of each ion was also listed. The numbers in parenthesis are the estimated standard deviations of the last significant digit.