Structural parameters for Li0.94FePO3.84N0.16 (N-LFP) after the Rietveld refinement of NPD data at RT. Space group Pnma; a = 10.323(1), b = 6.0050(9), c = 4.6930(6) Å, V = 290.93(7) Å3a.
| Atom | Site | x | y | z | f occ | B iso (Å2) |
|---|---|---|---|---|---|---|
| Li | 4a | 0 | 0 | 0 | 0.94(2) | 1.71(9) |
| Fe | 4c | 0.2828(7) | 0.25 | 0.982(2) | 1.0 | 1.21(1) |
| P | 4c | 0.096(1) | 0.25 | 0.414(2) | 1.0 | 0.40(2) |
| O1 | 4c | 0.098(1) | 0.25 | 0.743(2) | 1.0 | 0.57(1) |
| O2 | 4c | 0.459(1) | 0.25 | 0.214(3) | 0.84(4) | 0.57(1) |
| N | 4c | 0.459(1) | 0.25 | 0.214(3) | 0.16(4) | 0.57(1) |
| O3 | 8d | 0.164(1) | 0.0467(1) | 0.2849(17) | 1.0 | 0.57(1) |
Reliability factors: Rp = 1.41%, Rwp = 1.76%, Rexp = 1.83%, χ2 = 0.932, RBragg = 5.32%.