Materials Data on InTe5Pb4 by Materials Project

Abstract

InPb4Te5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. In2+ is bonded to six Te2- atoms to form InTe6 octahedra that share corners with two equivalent PbTe6 octahedra, corners with four equivalent InTe6 octahedra, edges with four equivalent InTe6 octahedra, and edges with eight equivalent PbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.25 Å) and two longer (3.30 Å) In–Te bond lengths. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six Te2- atoms to form PbTe6 octahedra that share corners with six PbTe6 octahedra, edges with four equivalent InTe6 octahedra, and edges with eight PbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.25 Å) and two longer (3.31 Å) Pb–Te bond lengths. In the second Pb2+ site, Pb2+ is bonded to six Te2- atoms to form PbTe6 octahedra that share a cornercorner with one InTe6 octahedra, corners with five PbTe6 octahedra, and edges with twelve PbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.25 Å) and two longer (3.32 Å) Pb–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four equivalent In2+ and two equivalent Pb2+ atoms to form a mixture of corner and edge-sharing TeIn4Pb2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded to six Pb2+ atoms to form TePb6 octahedra that share corners with six TeIn4Pb2 octahedra and edges with twelve TePb6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third Te2- site, Te2- is bonded to one In2+ and five Pb2+ atoms to form TeInPb5 octahedra that share corners with six TePb6 octahedra and edges with twelve TeIn4Pb2 octahedra. The corner-sharing octahedral tilt angles are 0°.