Table 1. Crystallographic data and Rietveld refinement data for NaFe2Se2.
Temperature (K) | 297 |
Space group | I4/mmm |
Fw | 292.6 |
a (Å) | 3.7846(4) |
c (Å) | 17.432(1) |
V (Å3) | 249.69(4) |
Z | 2 |
Rp | 2.18% |
Rwp | 3.05% |
Rexp | 1.77% |
GoF-index | 1.7 |
Atomic parameters | |
Na | 2a (0, 0, 0) |
Occ (Na) | 0.67(2) |
Fe | 4d (0, 0.5, 0.25) |
Se | 4e (0, 0, z) |
z = 0.3311(4) | |
Bond length (Å) | |
Na-Se | 3.979 (5) ×8 |
Fe-Se | 2.362 (4) ×4 |
Fe-Fe | 2.676 (3) ×4 |
Bond angles (deg.) | 111.0 (1) ×4 |
106.5 (2) ×2 |