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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BiTeIr by Materials Project

IrBiTe is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ir is bonded to four equivalent Bi atoms to form distorted IrBi4 tetrahedra that share corners with four equivalent TeBi4 tetrahedra, corners with twelve equivalent IrBi4 tetrahedra, and edges with six equivalent TeBi4 tetrahedra. All Ir–Bi bond lengths are 2.98 Å. Bi is bonded in a body-centered cubic geometry to four equivalent Ir and four equivalent Te atoms. All Bi–Te bond lengths are 2.98 Å. Te is bonded to four equivalent Bi atoms to form distorted TeBi4 tetrahedra that share corners with four equivalent IrBi4 tetrahedra, corners with twelve equivalent TeBi4 tetrahedra, and edges with six equivalent IrBi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiTeIr by Materials Project

IrBiTe is Spinel-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Ir is bonded to three equivalent Bi and three equivalent Te atoms to form IrBi3Te3 octahedra that share corners with twelve equivalent IrBi3Te3 octahedra, corners with three equivalent BiTeIr3 trigonal pyramids, and corners with three equivalent TeBiIr3 trigonal pyramids. The corner-sharing octahedra tilt angles range from 62–63°. All Ir–Bi bond lengths are 2.77 Å. All Ir–Te bond lengths are 2.70 Å. Bi is bonded to three equivalent Ir and one Te atom to form distorted BiTeIr3 trigonal pyramids that share corners with three equivalent IrBi3Te3 octahedra, corners with six equivalent BiTeIr3 trigonal pyramids, and corners with nine equivalent TeBiIr3 trigonal pyramids. The corner-sharing octahedral tilt angles are 81°. The Bi–Te bond length is 2.95 Å. Te is bonded to three equivalent Ir and one Bi atom to form distorted TeBiIr3 trigonal pyramids that share corners with three equivalent IrBi3Te3 octahedra, corners with six equivalent TeBiIr3 trigonal pyramids, and corners with nine equivalent BiTeIr3 trigonal pyramids. The corner-sharing octahedral tilt angles are 81°.

36 MATERIALS SCIENCE↗