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. 2020 Jun 29;5(27):16584–16594. doi: 10.1021/acsomega.0c01360

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
V3) 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) B2) 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) B2) 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) B2) 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) B2) 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) B2) 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) B2) 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) B2) 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
a

The Wyckoff site of each ion was also listed. The numbers in parenthesis are the estimated standard deviations of the last significant digit.