Table 1.
Possible lattice parameters and their figures of merit obtained from the Topas Academic autoindexing suite. Cell 1 is the unit cell of CuNc, ZnNc, and NiNc which has a similar molecular structure to LiNc
| Cell | Figure of merit | Space group | V/Å3 | a/Å | b/Å | c/Å | α/° | β/° | γ/° |
|---|---|---|---|---|---|---|---|---|---|
| Cell 1 | P21/c | 1650 | 6.9 | 7.9 | 30.2 | 90 | 91 | 90 | |
| Cell 2 | 15.25 | P21 | 1687 | 15.07252 | 7.8227 | 14.39855 | 90 | 93.34418 | 90 |
| Cell 3 | 28.56 | P1/P1̄ | 820 | 3.8394 | 14.427 | 15.6439 | 85.827 | 104.6187 | 93.3737 |
| Cell 4 | 26.89 | P1/P1̄ | 820 | 3.79497 | 21.47332 | 15.59867 | 43.1940 | 104.7990 | 92.7630 |
| Cell 5 | 16.1 | P1/P1̄ | 1657 | 14.4072 | 15.1392 | 7.6474 | 94.952 | 91.878 | 93.251 |
| Cell 6 | 10.1 | P1/P1̄ | 1677 | 14.4212 | 15.08754 | 7.68832 | 90.64836 | 93.34585 | 86.5591 |
| Cell 7 | 15.1 | C2/c | 3536 | 30.1197 | 4.0882 | 28.7715 | 90 | 93.405 | 90 |
| Cell 8 | 15.45 | C2/m | 3698 | 30.2476 | 8.5365 | 14.4054 | 90 | 93.458 | 90 |
| Cell 9 | 15.45 | P1/P1̄ | 1670 | 3.8512 | 20.3007 | 21.4428 | 87.2654 | 91.11457 | 94.6697 |
| Cell 10 | 27.18 | P1/P1̄ | 820 | 3.79518 | 15.50922 | 14.42598 | 92.4590 | 93.3550 | 103.4400 |
| Cell 11 | 26.72 | P1/P1̄ | 821 | 3.7937 | 14.4152 | 20.6901 | 48.399 | 77.603 | 86.698 |
| Cell 12 | 26.27 | P1/P1̄ | 820 | 3.7937 | 21.607 | 15.5182 | 132.753 | 104.829 | 97.324 |