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Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
P4S3I2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four 3,5-diiodo-2,6,7-trithia-1,3,4,5-tetraphosphabicyclo[2.2.1]heptane molecules. there are three inequivalent P2+ sites. In the first P2+ site, P2+ is bonded in a water-like geometry to one S2- and one I1- atom. The P–S bond length is 2.14 Å. The P–I bond length is 2.50 Å. In the second P2+ site, P2+ is bonded in a single-bond geometry to one S2- atom. The P–S bond length is 2.12 Å. In the third P2+ site, P2+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.11 Å) and two longer (2.14 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two P2+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two P2+ atoms. I1- is bonded in a single-bond geometry to one P2+ atom.