Table 1.
Calculated and experimental lattice constants
| Oxide | Crystal structurea) | Calculated (U = 0) | (U > 0) | Experimental | Reference | ||||
|---|---|---|---|---|---|---|---|---|---|
| a/Å | b/Å | c/Å | a/Å | a/Å | b/Å | c/Å | |||
| TiO2b) | tetragonal (136) | 4.682 | 2.971 | 4.594 | 2.959 | 54 | |||
| Ti2O3 | trigonal (167) | 5.138 | 14.088 | 5.163 | 13.624 | 55 | |||
| Cu2O | cubic (224) | 4.413 | 4.270 | 56 | |||||
| ZnOc) | hexagonal (186) | 3.305 | 5.355 | 3.250 | 5.207 | 57 | |||
| ZrO2d) | cubic (225) | 5.142 | 5.110 | 58 | |||||
| YSZ d,e) | cubic (225) | 5.194 | 5.153 | 58 | |||||
| Ag2O | cubic (224) | 4.877 | 4.731 | 59 | |||||
| MoO3 | orthorhombic (62) | 14.866 | 3.792 | 4.158 | 13.855 | 3.696 | 3.963 | 60 | |
| CeO2d) | cubic (225) | 5.470 | 5.650 | 5.411 | 61 | ||||
| BSCFf) | cubic (221) | 3.903 | 4.058 | 4.000 | 62 | ||||
| LSCFg) | cubic (221) | 3.903 | 4.022 | 3.874 | 63 | ||||
| LSM | cubic (221) | 3.915 | 3.960 | 3.870 | 64 | ||||
a)Space group in parentheses;
b)rutile;
c)wurtzite structure;
d)fluorite structure;
e)25-YSZ, i.e., Y2Zr6O15;
f)a given for Ba0.5Sr0.5Co0.75Fe0.25O3 (a = 3.925 Å for Ba0.5Sr0.5Co0.5Fe0.5O3), while the experimental value is for Ba0.5Sr0.5Co0.8Fe0.2O3;
g)a given for La0.5Sr0.5Co0.25Fe0.75O3 (a = 3.888 Å for La0.5Sr0.5Co0.5Fe0.5O3), while the experimental value is for Sr0.6Sr0.4Co0.2Fe0.8O3.