Table 2. Experimental details.
| Crystal data | |
| Chemical formula | [Li2K(C6H5O7)] |
| M r | 242.08 |
| Crystal system, space group | Triclinic, P
|
| Temperature (K) | 302 |
| a, b, c (Å) | 6.4842 (3), 6.6833 (3), 9.8171 (4) |
| α, β, γ (°) | 87.637 (4), 80.606 (4), 83.109 (4) |
| V (Å3) | 416.59 (2) |
| Z | 2 |
| Radiation type | Kα1, Kα2, λ = 0.709237, 0.713647 Å |
| Specimen shape, size (mm) | Cylinder, 12 × 1 |
| Data collection | |
| Diffractometer | PANalytical Empyrean |
| Specimen mounting | Glass capillary |
| Data collection mode | Transmission |
| Scan method | Step |
| 2θ values (°) | 2θmin = 1.008, 2θmax = 49.988, 2θstep = 0.017 |
| Refinement | |
| R factors and goodness of fit | R p = 0.016, R wp = 0.021, R exp = 0.013, R(F 2) = 0.13685, χ2 = 2.722 |
| No. of parameters | 79 |
| No. of restraints | 29 |
| H-atom treatment | Only H-atom displacement parameters refined |
The same symmetry and lattice parameters were used for the DFT calculations as for the powder diffraction study. Computer programs: Data Collector (PANalytical, 2011 ▸), PowDLL (Kourkoumelis, 2013 ▸), EXPO2014 (Altomare et al., 2013 ▸), GSAS (Larson & Von Dreele, 2004 ▸), Mercury (Macrae et al., 2008 ▸), DIAMOND (Putz & Brandenburg, 2015 ▸) and publCIF (Westrip, 2010 ▸).