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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
Pd2N4S9 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of eighteen Pd2N4S9 clusters. there are two inequivalent Pd3+ sites. In the first Pd3+ site, Pd3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Pd–S bond distances ranging from 2.30–2.39 Å. In the second Pd3+ site, Pd3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Pd–S bond distances ranging from 2.31–2.39 Å. There are four inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.63 Å) N–S bond length. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.64 Å) N–S bond length. In the third N3+ site, N3+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.63 Å) N–S bond length. In the fourth N3+ site, N3+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.64 Å) N–S bond length. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two Pd3+ and one N3+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two Pd3+ and one N3+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one N3+ and one S2- atom. The S–S bond length is 2.03 Å. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to one Pd3+ and one N3+ atom. In the fifth S2- site, S2- is bonded in a water-like geometry to one Pd3+ and one N3+ atom. In the sixth S2- site, S2- is bonded in a distorted single-bond geometry to one N3+ and one S2- atom. The S–S bond length is 2.03 Å. In the seventh S2- site, S2- is bonded in a distorted water-like geometry to one Pd3+ and one S2- atom. In the eighth S2- site, S2- is bonded in a bent 120 degrees geometry to two N3+ atoms. In the ninth S2- site, S2- is bonded in a distorted water-like geometry to one Pd3+ and one S2- atom.
Pd(NS)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight Pd(NS)4 clusters. Pd4+ is bonded in an L-shaped geometry to two S2- atoms. Both Pd–S bond lengths are 2.25 Å. There are four inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.62 Å) and one longer (1.63 Å) N–S bond length. In the second N1+ site, N1+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.55 Å. In the third N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.62 Å) and one longer (1.63 Å) N–S bond length. In the fourth N1+ site, N1+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.54 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two N1+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N1+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to one Pd4+ and one N1+ atom. In the fourth S2- site, S2- is bonded in a water-like geometry to one Pd4+ and one N1+ atom.
Pd(NS)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Pd(NS)4 clusters. Pd4+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.24 Å) and one longer (2.25 Å) Pd–S bond lengths. There are four inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.62 Å. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.62 Å) and one longer (1.63 Å) N–S bond length. In the third N1+ site, N1+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.54 Å. In the fourth N1+ site, N1+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.54 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Pd4+ and one N1+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Pd4+ and one N1+ atom. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two N1+ atoms. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two N1+ atoms.