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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on AgSbTe2 by Materials Project

AgSbTe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ag1+ is bonded to six Te2- atoms to form AgTe6 octahedra that share corners with six equivalent AgTe6 octahedra, edges with four equivalent AgTe6 octahedra, and edges with eight equivalent SbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.03 Å) and four longer (3.08 Å) Ag–Te bond lengths. Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with six equivalent SbTe6 octahedra, edges with four equivalent SbTe6 octahedra, and edges with eight equivalent AgTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.03 Å) and four longer (3.08 Å) Sb–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ag1+ and four equivalent Sb3+ atoms to form a mixture of edge and corner-sharing TeAg2Sb4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded to four equivalent Ag1+ and two equivalent Sb3+ atoms to form TeAg4Sb2 octahedra that share corners with six equivalent TeAg4Sb2 octahedra and edges with twelve TeAg2Sb4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgSbTe2 by Materials Project

AgSbTe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ag1+ is bonded to six equivalent Te2- atoms to form AgTe6 octahedra that share corners with six equivalent SbTe6 octahedra, edges with six equivalent AgTe6 octahedra, and edges with six equivalent SbTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Ag–Te bond lengths are 3.02 Å. Sb3+ is bonded to six equivalent Te2- atoms to form SbTe6 octahedra that share corners with six equivalent AgTe6 octahedra, edges with six equivalent AgTe6 octahedra, and edges with six equivalent SbTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Sb–Te bond lengths are 3.11 Å. Te2- is bonded to three equivalent Ag1+ and three equivalent Sb3+ atoms to form a mixture of edge and corner-sharing TeAg3Sb3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgSbTe2 by Materials Project

AgSbTe2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional and consists of one antimony molecule and one Ag2SbTe4 framework. In the Ag2SbTe4 framework, Ag1+ is bonded in a square co-planar geometry to four Te2- atoms. There are two shorter (3.03 Å) and two longer (3.07 Å) Ag–Te bond lengths. Sb3+ is bonded in a square co-planar geometry to four Te2- atoms. All Sb–Te bond lengths are 3.07 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ag1+, two equivalent Sb3+, and two equivalent Te2- atoms to form TeAg2Sb2Te2 octahedra that share corners with six equivalent TeAg2Sb2Te2 octahedra and edges with eight TeAg4Te2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Te–Te bond lengths are 3.07 Å. In the second Te2- site, Te2- is bonded to four equivalent Ag1+ and two equivalent Te2- atoms to form TeAg4Te2 octahedra that share corners with six equivalent TeAg4Te2 octahedra and edges with eight TeAg2Sb2Te2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Te–Te bond lengths are 3.03 Å. In the third Te2- site, Te2- is bonded to two equivalent Ag1+, two equivalent Sb3+, and two equivalent Te2- atoms to form a mixture of edge and corner-sharing TeAg2Sb2Te2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Te–Ag bond lengths are 3.03 Å. Both Te–Te bond lengths are 3.07 Å. In the fourth Te2- site, Te2- is bonded to six Te2- atoms to form corner-sharing TeTe6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗