Materials Data on Ta3Pd by Materials Project

Abstract

Ta3Pd is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to eight Ta and four equivalent Pd atoms to form distorted TaTa8Pd4 cuboctahedra that share corners with twelve equivalent TaTa8Pd4 cuboctahedra, edges with eight equivalent TaTa8Pd4 cuboctahedra, edges with eight equivalent PdTa12 cuboctahedra, faces with four equivalent PdTa12 cuboctahedra, and faces with ten equivalent TaTa8Pd4 cuboctahedra. There are four shorter (2.87 Å) and four longer (2.95 Å) Ta–Ta bond lengths. All Ta–Pd bond lengths are 2.95 Å. In the second Ta site, Ta is bonded in a distorted square co-planar geometry to eight equivalent Ta and four equivalent Pd atoms. All Ta–Pd bond lengths are 2.87 Å. Pd is bonded to twelve Ta atoms to form PdTa12 cuboctahedra that share corners with four equivalent PdTa12 cuboctahedra, edges with eight equivalent PdTa12 cuboctahedra, edges with sixteen equivalent TaTa8Pd4 cuboctahedra, faces with four equivalent PdTa12 cuboctahedra, and faces with eight equivalent TaTa8Pd4 cuboctahedra.