Table 1 Obtained space symmetry, parameters of lattice, V, angles of bonds, lengths of bond, and fit goodness from Rietveld refinement with calculated ϕ, τ, and D in SrLaLiTe1−xMnxO6.
Compounds | Mn 0.02 | Mn 0.04 | Mn 0.06 | Mn 0.08 | Mn 0.10 |
|---|---|---|---|---|---|
Lattice parameter | |||||
Space symmetry | P21/n | P21/n | P21/n | P21/n | P21/n |
a (Å) | 5.598(8) | 5.578(10) | 5.621(4) | 5.628(2) | 5.595(2) |
b (Å) | 5.607(1) | 5.614(8) | 5.582(4) | 5.591(8) | 5.630(2) |
c (Å) | 7.926(5) | 7.911(16) | 7.919(6) | 7.923(3) | 7.933(2) |
α | 90.00° | 90.00° | 90.00° | 90.00° | 90.00° |
ß | 90.37° | 90.25° | 89.93° | 90.05° | 90.10° |
γ | 90.00° | 90.00° | 90.00° | 90.00° | 90.00° |
Unit cell Vol., V (Å3) | 248.7 | 247.7 | 248.5 | 249.5 | 249.9 |
Bond length (Å) | |||||
Li-O1 (× 2) | 2.123(6) | 2.119(5) | 2.122(4) | 2.126(5) | 2.125(7) |
Li-O2 (× 2) | 2.085(6) | 2.081(5) | 2.086(4) | 2.089(4) | 2.087(8) |
Li-O3 (× 2) | 2.064(11) | 2.060(8) | 2.063(6) | 2.065(6) | 2.067(9) |
Aver. < Li–O > | 2.091(8) | 2.087(6) | 2.090(5) | 2.093(5) | 2.093(8) |
Te-O1 (× 2) | 1.934(5) | 1.933(4) | 1.935(4) | 1.937(4) | 1.940(7) |
Te-O2 (× 2) | 1.936(5) | 1.935(4) | 1.934(3) | 1.937(3) | 1.941(7) |
Te-O3 (× 2) | 1.924(10) | 1.920(8) | 1.921(6) | 1.924(5) | 1.925(8) |
Aver. < Te–O > | 1.931(7) | 1.929(5) | 1.930(4) | 1.933(4) | 1.935(7) |
Mn-O1 (× 2) | 1.934(5) | 1.933(4) | 1.935(4) | 1.937(4) | 1.940(7) |
Mn-O2 (× 2) | 1.936(5) | 1.935(4) | 1.934(3) | 1.937(3) | 1.941(7) |
Mn-O3 (× 2) | 1.924(10) | 1.920(8) | 1.921(6) | 1.924(5) | 1.925(8) |
Aver. < Mn–O > | 1.931(7) | 1.929(5) | 1.930(4) | 1.933(4) | 1.935(7) |
Aver. < Sr-Sr > | 3.962(19) | 3.958(18) | 3.962(8) | 3.965(11) | 3.969(24) |
Aver. < La-La > | 3.962(19) | 3.958(18) | 3.962(8) | 3.965(11) | 3.969(24) |
Bond angles (°) | |||||
Li-O1-Te/Mn | 155.0(12) | 155.0(10) | 155.1(9) | 155.1(9) | 155.1(12) |
Li-O2-Te/Mn | 160.2(4) | 160.2(4) | 160.3(6) | 160.3(8) | 160.3(5) |
Li-O3-Te/Mn | 167.1(8) | 167.1(6) | 167.1(4) | 167.1(4) | 167.1(7) |
Aver. < Li–O-Te/Mn > | 160.7(8) | 160.7(7) | 160.8(6) | 160.8(7) | 160.8(8) |
Fit goodness | |||||
χ2 | 2.178 | 1.903 | 1.647 | 2.419 | 1.948 |
Rp (%) | 0.117 | 0.133 | 0.138 | 0.135 | 0.119 |
Rwp (%) | 0.167 | 0.171 | 0.179 | 0.183 | 0.158 |
Tolerance factor and tilting angle | |||||
Tol. factor, τ | 0.963 | 0.964 | 0.965 | 0.967 | 0.968 |
Tilting angle, Φ | 9.6 | 9.6 | 9.6 | 9.6 | 9.6 |
Crystallite size (nm) | |||||
Crystallite Size, D | 28.99 | 20.19 | 23.48 | 26.84 | 26.41 |
