Materials Data on AgSbTe3Pb by Materials Project

Abstract

AgPbSbTe3 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ag1+ is bonded to six Te2- atoms to form AgTe6 octahedra that share corners with two equivalent AgTe6 octahedra, corners with two equivalent PbTe6 octahedra, corners with two equivalent SbTe6 octahedra, edges with two equivalent AgTe6 octahedra, edges with five equivalent PbTe6 octahedra, and edges with five equivalent SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Ag–Te bond distances ranging from 3.04–3.16 Å. Pb2+ is bonded to six Te2- atoms to form PbTe6 octahedra that share corners with two equivalent AgTe6 octahedra, corners with two equivalent PbTe6 octahedra, corners with two equivalent SbTe6 octahedra, edges with two equivalent PbTe6 octahedra, edges with five equivalent AgTe6 octahedra, and edges with five equivalent SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Pb–Te bond distances ranging from 3.16–3.31 Å. Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with two equivalent AgTe6 octahedra, corners with two equivalent PbTe6 octahedra, corners with two equivalent SbTe6 octahedra, edges with two equivalent SbTe6 octahedra, edges with five equivalent AgTe6 octahedra, and edges with five equivalent PbTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Sb–Te bond distances ranging from 3.06–3.16 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ag1+, two equivalent Pb2+, and two equivalent Sb3+ atoms to form a mixture of edge and corner-sharing TeAg2Sb2Pb2 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the second Te2- site, Te2- is bonded to two equivalent Ag1+, two equivalent Pb2+, and two equivalent Sb3+ atoms to form a mixture of edge and corner-sharing TeAg2Sb2Pb2 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the third Te2- site, Te2- is bonded to two equivalent Ag1+, two equivalent Pb2+, and two equivalent Sb3+ atoms to form a mixture of edge and corner-sharing TeAg2Sb2Pb2 octahedra. The corner-sharing octahedra tilt angles range from 1–5°.