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DOE OSTI2020

Materials Data on BiSbPt by Materials Project

PtBiSb is Pyrite-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Pt2- is bonded to three equivalent Bi3+ and three equivalent Sb1- atoms to form PtBi3Sb3 octahedra that share corners with twelve equivalent PtBi3Sb3 octahedra, corners with three equivalent BiSbPt3 trigonal pyramids, and corners with three equivalent SbBiPt3 trigonal pyramids. The corner-sharing octahedra tilt angles range from 62–63°. All Pt–Bi bond lengths are 2.84 Å. All Pt–Sb bond lengths are 2.72 Å. Bi3+ is bonded to three equivalent Pt2- and one Sb1- atom to form distorted BiSbPt3 trigonal pyramids that share corners with three equivalent PtBi3Sb3 octahedra, corners with six equivalent BiSbPt3 trigonal pyramids, and corners with nine equivalent SbBiPt3 trigonal pyramids. The corner-sharing octahedral tilt angles are 81°. The Bi–Sb bond length is 2.94 Å. Sb1- is bonded to three equivalent Pt2- and one Bi3+ atom to form distorted SbBiPt3 trigonal pyramids that share corners with three equivalent PtBi3Sb3 octahedra, corners with six equivalent SbBiPt3 trigonal pyramids, and corners with nine equivalent BiSbPt3 trigonal pyramids. The corner-sharing octahedral tilt angles are 80°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on BiSbPt2 by Materials Project

Pt2BiSb crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Pt is bonded in a 8-coordinate geometry to two equivalent Pt, three equivalent Bi3+, and three equivalent Sb3- atoms. There are one shorter (2.74 Å) and one longer (2.86 Å) Pt–Pt bond lengths. All Pt–Bi bond lengths are 2.87 Å. All Pt–Sb bond lengths are 2.84 Å. Bi3+ is bonded in a 6-coordinate geometry to six equivalent Pt atoms. Sb3- is bonded in a 6-coordinate geometry to six equivalent Pt atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

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°.

36 MATERIALS SCIENCE↗