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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
TaP4S6Cl5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two TaP4S6Cl5 clusters. Ta5+ is bonded to one S2- and five Cl1- atoms to form distorted TaSCl5 octahedra that share a cornercorner with one PS4 tetrahedra. The Ta–S bond length is 2.81 Å. There are a spread of Ta–Cl bond distances ranging from 2.29–2.36 Å. There are four inequivalent P3+ sites. In the first P3+ site, P3+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one TaSCl5 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of P–S bond distances ranging from 1.98–2.10 Å. In the second P3+ site, P3+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.12 Å) and one longer (2.14 Å) P–S bond lengths. In the third P3+ site, P3+ is bonded in a water-like geometry to two S2- atoms. Both P–S bond lengths are 2.13 Å. In the fourth P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.11–2.18 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two P3+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two P3+ atoms. In the third S2- site, S2- is bonded in a distorted water-like geometry to two P3+ atoms. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to two P3+ atoms. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to one Ta5+ and one P3+ atom. In the sixth S2- site, S2- is bonded in a water-like geometry to two P3+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom.