perovskite atlas Structures, modes and phase transitions · Josu M. Igartua · UPV/EHU

Table 3 · Orayech et al. 2016

Table 3 · Orayech et al. 2016

status published · visibility public · id tbl:10.1039-c6dt02473d.3

Atomic positions and the thermal displacement and occupation parameters of \mathrm{Sr}_{2}\left(\mathrm{Co}_{1-x} \mathrm{Fe}_{x}\right) \mathrm{TeO}_{6}(x=0,0.25,0.5,0.75 and 1) obtained from the Rietveld refinements against the XRD data collected at room temperature, ( \square) presents: vacancy

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Orayech et al. 2016
Table
3
Atom x y Z B / 10^{6} \mathrm{pm}^{2} Occupation
\mathbf{S r}_{\mathbf{2}} \mathbf{C o T e O}_{\mathbf{6}}\left(\boldsymbol{P 2}_{\mathbf{1}} / \boldsymbol{n}\right)
Sr 0.5069(3) 0.0060(3) 0.2493(3) 1.69(2) 1
Co 0 0 0 2.8(3) 1
Te 0 0 0.5000 2.02(3) 1
O1 0.945(3) 0.0028(3) 0.743(3) 1.8(5) 1
O2 0.254(3) 0.297(3) 0.985(3) 1.8(3) 1
O3 0.729(3) 0.241(3) 0.018(3) 1.9(3) 1
\mathbf{S r}_{\mathbf{2}}\left(\mathbf{C o}_{\mathbf{0 . 7 5}} \mathbf{F e}_{\mathbf{0 . 2 5}}\right) \mathbf{T e O}_{\mathbf{6}}(\mathbf{I 2} / \mathbf{m})
Sr 0.4983(2) 0.0000 0.7493(3) 1.96(3) 1
Co/Fe1/( \square ) 0.5 0.5 0 2.46(2) 0.75(1)/0.15(3)/0.10(3)
Fe2/Te 0 0 0 1.17(3) 0.10(3)/0.90(3)
O1 0.002(5) 0 0.7626(2) 2.37(3) 1
O2 0.2447(3) 0.2263(2) 1.024(2) 1.37(3) 1
\mathrm{Sr}_{2}\left(\mathrm{Co}_{0.5} \mathrm{Fe}_{0.5}\right) \mathrm{TeO}_{6}(I 2 / m)
Sr 0.5098(2) 0 0.7493(3) 0.68(2) 1
Co/Fe1/( \square ) 0.5 0.5 0 0.46(2) 0.5(1)/0.39(3)/0.11(3)
Fe2/Te 0 0 0 0.36(2) 0.11(3)/0.89(3)
O1 0.080(3) 0 0.7605(3) 2.1(3) 1
O2 0.2448(3) 0.2473(3) 1.0180(3) 1.698(3) 1
\mathbf{S r}_{\mathbf{2}}\left(\mathbf{C o}_{\mathbf{0 . 2 5}} \mathbf{F e}_{\mathbf{0 . 7 5}}\right) \mathbf{T e O}_{\mathbf{6}}(\mathbf{I 2} / \mathbf{m})
Sr 0.4898(3) 0 0.7541(3) 1.92(2) 1
Co/Fe 0.5 0.5 0 1.48(3) 0.25(1)/0.75(1)
Te 0 0 0 1.56(2) 1
O1 0.043(3) 0 0.755(3) 1.65(3) 1
O2 0.225(3) 0.262(3) 1.009(3) 1.65(3) 1
\mathbf{S r}_{\mathbf{2}} \mathbf{F e T e O}_{\mathbf{6}} \boldsymbol{(} \mathbf{I 2} \boldsymbol{/} \mathbf{m} \boldsymbol{)}
Sr 0.5 0 0.75 1.91(2) 1
Fe1/(口) 0.5 0.5 0 1.02 (2) 0.86(3)/0.14(3)
Fe2/Te2 0 0 0 0.61 (2) 0.11(3)/0.89(3)
O1 0.0395 (1) 0 0.755 (1) 1.4 (2) 1
O2 0.2390 (1) 0.2540 (1) 0.0157 (1) 2.03 (2) 1

Evidence