Materials Data on TaPb3 by Materials Project

Abstract

TaPb3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta is bonded to twelve equivalent Pb atoms to form TaPb12 cuboctahedra that share corners with six equivalent TaPb12 cuboctahedra, corners with twelve equivalent PbTa4Pb8 cuboctahedra, edges with eighteen equivalent PbTa4Pb8 cuboctahedra, faces with eight equivalent TaPb12 cuboctahedra, and faces with twelve equivalent PbTa4Pb8 cuboctahedra. There are six shorter (3.31 Å) and six longer (3.33 Å) Ta–Pb bond lengths. Pb is bonded to four equivalent Ta and eight equivalent Pb atoms to form distorted PbTa4Pb8 cuboctahedra that share corners with four equivalent TaPb12 cuboctahedra, corners with fourteen equivalent PbTa4Pb8 cuboctahedra, edges with six equivalent TaPb12 cuboctahedra, edges with twelve equivalent PbTa4Pb8 cuboctahedra, faces with four equivalent TaPb12 cuboctahedra, and faces with sixteen equivalent PbTa4Pb8 cuboctahedra. There are a spread of Pb–Pb bond distances ranging from 3.18–3.43 Å.