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. 2017 Sep 4;18(1):644–653. doi: 10.1080/14686996.2017.1362939

Table 3. Refined atomic coordinates and ADPs (×10−2 Å2) for sample L2. * U23 of O3 was fixed during refinement.

Site x y z U11 U22 U33 U12 U13 U23 Ueq
La1 (4f) 1/3 2/3 −0.0012(3) 0.71(5) U11 1.97(5) U11/2 0 0 1.13(5)
La2 (6 h) 0.0127(1) 0.2411(1) 1/4 0.41(4) 0.80(4) 0.69(2) 0.22(4) 0 0 0.67(3)
Si (6 h) 0.4027(5) 0.3727(4) 1/4 1.1(2) 0.6(2) 0.4(1) 0.5(1) 0 0 0.7(2)
O1 (6 h) 0.325(1) 0.484(1) 1/4 1.9(5) 4.2(7) 0.8(5) 2.6(5) 0 0 1.9(5)
O2 (6 h) 0.591(1) 0.471(1) 1/4 1.8(5) 0.7(4) 1.2(5) 0.6(4) 0 0 1.3(4)
O3 (12i) 0.3459(8) 0.2578(7) 0.0730(7) 6.2(5) 2.6(4) 1.6(4) 2.7(4) −1.9(3) −0.3* 3.3(4)
O4 (2a) 0 0 1/4 0.9(7) U11 25(2) U11/2 0 0 9(1)