Materials Data on Bi3SbPt2 by Materials Project

Pt2Bi3Sb crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to five Bi+2.33+ and one Sb3- atom to form PtBi5Sb octahedra that share corners with twelve PtBi5Sb octahedra, a cornercorner with one BiSbPt3 tetrahedra, and a cornercorner with one SbBiPt3 trigonal pyramid. The corner-sharing octahedra tilt angles range from 61–64°. There are a spread of Pt–Bi bond distances ranging from 2.80–2.86 Å. The Pt–Sb bond length is 2.72 Å. In the second Pt2- site, Pt2- is bonded to four Bi+2.33+ and two equivalent Sb3- atoms to form PtBi4Sb2 octahedra that share corners with twelve PtBi5Sb octahedra, corners with two equivalent BiSbPt3 tetrahedra, and corners with two equivalent SbBiPt3 trigonal pyramids. The corner-sharing octahedra tilt angles range from 61–64°. There are a spread of Pt–Bi bond distances ranging from 2.80–2.87 Å. There are one shorter (2.72 Å) and one longer (2.74 Å) Pt–Sb bond lengths. There are three inequivalent Bi+2.33+ sites. In the first Bi+2.33+ site, Bi+2.33+ is bonded in a trigonal planar geometry to three Pt2- atoms. In the second Bi+2.33+ site, Bi+2.33+ is bonded to three Pt2- and one Sb3- atom to form distorted BiSbPt3 tetrahedra that share corners with three PtBi5Sb octahedra, corners with two equivalent BiSbPt3 tetrahedra, and corners with five equivalent SbBiPt3 trigonal pyramids. The corner-sharing octahedra tilt angles range from 80–82°. The Bi–Sb bond length is 2.97 Å. In the third Bi+2.33+ site, Bi+2.33+ is bonded in a trigonal planar geometry to three Pt2- atoms. Sb3- is bonded to three Pt2- and one Bi+2.33+ atom to form distorted SbBiPt3 trigonal pyramids that share corners with three PtBi5Sb octahedra, corners with five equivalent BiSbPt3 tetrahedra, and corners with two equivalent SbBiPt3 trigonal pyramids. The corner-sharing octahedra tilt angles range from 78–81°.