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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
Pt2PdF4PtF2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one platinum difluoride molecule and one Pt2PdF4 sheet oriented in the (0, 0, 1) direction. In the Pt2PdF4 sheet, there are two inequivalent Pt+1.33+ sites. In the first Pt+1.33+ site, Pt+1.33+ is bonded in a linear geometry to two equivalent F1- atoms. Both Pt–F bond lengths are 2.01 Å. In the second Pt+1.33+ site, Pt+1.33+ is bonded in a linear geometry to two equivalent F1- atoms. Both Pt–F bond lengths are 2.01 Å. Pd2+ is bonded in a square co-planar geometry to four F1- atoms. There are two shorter (2.03 Å) and two longer (2.04 Å) Pd–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to one Pt+1.33+ and one Pd2+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to one Pt+1.33+ and one Pd2+ atom.