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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TlSbTe2 by Materials Project

TlSbTe2 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 SbTe6 octahedra, edges with six equivalent TlTe6 octahedra, and edges with six equivalent SbTe6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Tl–Te bond lengths are 3.42 Å. Sb3+ is bonded to six equivalent Te2- atoms to form SbTe6 octahedra that share corners with six equivalent TlTe6 octahedra, edges with six equivalent TlTe6 octahedra, and edges with six equivalent SbTe6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Sb–Te bond lengths are 3.12 Å. Te2- is bonded to three equivalent Tl1+ and three equivalent Sb3+ atoms to form a mixture of edge and corner-sharing TeTl3Sb3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlSbTe2 by Materials Project

TlSbTe2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tl1+ is bonded to six equivalent Te2- atoms to form distorted edge-sharing TlTe6 octahedra. There are four shorter (3.59 Å) and two longer (3.72 Å) Tl–Te bond lengths. Sb3+ is bonded in a distorted hexagonal planar geometry to six equivalent Te2- atoms. There are four shorter (3.14 Å) and two longer (3.38 Å) Sb–Te bond lengths. Te2- is bonded in a 9-coordinate geometry to three equivalent Tl1+, three equivalent Sb3+, and three equivalent Te2- atoms. There are two shorter (3.17 Å) and one longer (3.58 Å) Te–Te bond lengths.

36 MATERIALS SCIENCE↗