Materials Data on GeTe2Pb by Materials Project

Abstract

PbGeTe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pb2+ is bonded to six Te2- atoms to form PbTe6 octahedra that share corners with six equivalent PbTe6 octahedra, edges with four equivalent PbTe6 octahedra, and edges with eight equivalent GeTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pb–Te bond lengths are 3.17 Å. Ge2+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with six equivalent GeTe6 octahedra, edges with four equivalent GeTe6 octahedra, and edges with eight equivalent PbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ge–Te bond lengths are 3.17 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four equivalent Pb2+ and two equivalent Ge2+ atoms to form a mixture of corner and edge-sharing TeGe2Pb4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded to two equivalent Pb2+ and four equivalent Ge2+ atoms to form TeGe4Pb2 octahedra that share corners with six equivalent TeGe4Pb2 octahedra and edges with twelve TeGe2Pb4 octahedra. The corner-sharing octahedral tilt angles are 0°.