Table 3. Lattice Parameters of Nb2Pd0.74S5, the Experimentally Determined Intercalated Phase, and DFT Geometry-Optimized Structures.
| Compound | Nb2Pd0.74(1)S5 | Li0.33(4)Nb2Pd0.74(1)S5 | Nb2PdS5 | Li0.25Nb2PdS5 |
|---|---|---|---|---|
| Experimental Parent | Experimental Intercalate | Calculated Parent | Calculated Intercalate | |
| a/Å | 12.1448(1) | 12.3390(5) | 12.1434 | 12.1897 |
| b/Å | 3.27971(2) | 3.2933(1) | 3.2723 | 3.2825 |
| c/Å | 15.0798(1) | 15.3447(6) | 15.3027 | 15.3662 |
| Volume/Å3 | 585.04(1) | 598.03(4) | 587.0197 | 590.1944 |
| β/deg | 103.161(9) | 106.444(1) | 105.1257 | 106.2761 |