Table S1.
Crystal data and structure refinement for La-438 at 296(2) K
| Category | I4/mmm | F4/mmm |
| Empirical formula | La4Ni3O8 | |
| Formula weight | 859.77 | |
| Temperature, K | 296(2) | |
| Wavelength, Å | 0.41328 | |
| Crystal system, space group | Tetragonal, I4/mmm | Tetragonal, F4/mmm |
| Unit cell dimensions, Å | ||
| a and b | a = b = 3.9700(5) | a = b = 5.6144 |
| c | c = 26.092(3) | c = 26.092 |
| Volume, Z | 411.24(11) Å3, 2 | 822.48 Å3, 4 |
| Density (calculated), g/cm3 | 6.943 | |
| Absorption coefficient, mm−1 | 5.668 | |
| F(000) | 752 | 1,504 |
| θ-Range for data collection, ° | 0.908–14.402 | |
| Reflections collected/independent | 1,609/128 (Rint = 0.0231) | |
| Completeness to θ = 14.357°, % | 83.6 | |
| Refinement method | Full matrix least squares on F2 | |
| Data/restraints/parameters | 128/0/21 | |
| Goodness of fit | 1.441 | |
| Final R indices [I > 2σ(I)] | Robs = 0.0170, wRobs = 0.0402 | |
| R indices (all data) | Rall = 0.0207, wRall = 0.0517 | |
| Largest difference peak and hole, e·Å−3 | 0.921 and −1.046 |
R = Σ||Fo| − |Fc||/Σ|Fo|, wR = {Σ[w(|Fo|2 − |Fc|2)2]/Σ[w(|Fo|4)]}1/2, and w = 1/[σ2(Fo2) + 10.5182P], where P = (Fo2 + 2Fc2)/3.