Table 1. Optimised lattice parameters of SnS2, Pnma and π-cubic SnS and Sn2S3 (DFT/PBEsol). Experimental measurements from ref. 11, 15, 23 and 54 are shown in parentheses. The angles α, β and γ for all four compounds are fixed by symmetry to α = β = 90° and γ = 120° for SnS2 and α = β = γ = 90° for both polymorphs of SnS and Sn2S3 .
| Compound | Space group | a [Å] | b [Å] | c [Å] | V [Å3] |
| SnS2 | P3m1 | 3.651 (3.63854) | — | 6.015 (5.88054) | 69.42 (69.4454) |
| SnS (Pnma) | Pnma | 4.251 (4.3315) | 11.082 (11.1815) | 3.978 (3.9815) | 187.4 (192.715) |
| SnS (π-cubic) | P213 | 11.506 (11.60323) | — | — | 1523 (156223) |
| Sn2S3 | Pnma | 8.811 (8.87811) | 3.766 (3.75111) | 13.813 (14.02011) | 458.4 (458.311) |