DOE OSTI2020
Pt3Cl is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pt+0.33+ sites. In the first Pt+0.33+ site, Pt+0.33+ is bonded to four Cl1- atoms to form PtCl4 tetrahedra that share corners with twelve equivalent PtCl6 octahedra, corners with sixteen equivalent PtCl4 tetrahedra, edges with six equivalent PtCl4 tetrahedra, and faces with four equivalent PtCl6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Pt–Cl bond lengths are 2.77 Å. In the second Pt+0.33+ site, Pt+0.33+ is bonded to six Cl1- atoms to form distorted PtCl6 octahedra that share corners with six equivalent PtCl6 octahedra, corners with twenty-four equivalent PtCl4 tetrahedra, edges with twelve equivalent PtCl6 octahedra, and faces with eight equivalent PtCl4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.19 Å) and two longer (3.21 Å) Pt–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a body-centered cubic geometry to fourteen Pt+0.33+ atoms. In the second Cl1- site, Cl1- is bonded in a body-centered cubic geometry to fourteen Pt+0.33+ atoms.