Materials Data on AgSbTe2 by Materials Project

Abstract

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°.