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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TlBiTe2 by Materials Project

TlBiTe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tl1+ is bonded to six equivalent Te2- atoms to form TlTe6 octahedra that share corners with six equivalent BiTe6 octahedra, edges with six equivalent TlTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Tl–Te bond lengths are 3.47 Å. Bi3+ is bonded to six equivalent Te2- atoms to form BiTe6 octahedra that share corners with six equivalent TlTe6 octahedra, edges with six equivalent TlTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Bi–Te bond lengths are 3.18 Å. Te2- is bonded to three equivalent Tl1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing TeTl3Bi3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlBiTe2 by Materials Project

TlBiTe2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Tl1+ is bonded to six Te2- atoms to form TlTe6 octahedra that share corners with six equivalent TlTe6 octahedra, edges with four equivalent TlTe6 octahedra, and edges with eight equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.24 Å) and four longer (3.25 Å) Tl–Te bond lengths. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with six equivalent BiTe6 octahedra, edges with four equivalent BiTe6 octahedra, and edges with eight equivalent TlTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.24 Å) and four longer (3.25 Å) Bi–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Tl1+ and four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing TeTl2Bi4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded to four equivalent Tl1+ and two equivalent Bi3+ atoms to form TeTl4Bi2 octahedra that share corners with six equivalent TeTl4Bi2 octahedra and edges with twelve TeTl2Bi4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗