Materials Data on Pd3W by Materials Project

Abstract

WPd3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. W is bonded to twelve Pd atoms to form WPd12 cuboctahedra that share corners with four equivalent WPd12 cuboctahedra, corners with eight equivalent PdPd8W4 cuboctahedra, edges with eight equivalent WPd12 cuboctahedra, edges with sixteen equivalent PdPd8W4 cuboctahedra, faces with four equivalent WPd12 cuboctahedra, and faces with fourteen PdPd8W4 cuboctahedra. There are four shorter (2.75 Å) and eight longer (2.80 Å) W–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent W and eight Pd atoms to form PdPd8W4 cuboctahedra that share corners with twelve equivalent PdPd8W4 cuboctahedra, edges with eight equivalent WPd12 cuboctahedra, edges with sixteen PdPd8W4 cuboctahedra, faces with four equivalent WPd12 cuboctahedra, and faces with fourteen PdPd8W4 cuboctahedra. There are four shorter (2.75 Å) and four longer (2.80 Å) Pd–Pd bond lengths. In the second Pd site, Pd is bonded to four equivalent W and eight equivalent Pd atoms to form PdPd8W4 cuboctahedra that share corners with four equivalent PdPd8W4 cuboctahedra, corners with eight equivalent WPd12 cuboctahedra, edges with twenty-four PdPd8W4 cuboctahedra, faces with six equivalent WPd12 cuboctahedra, and faces with twelve PdPd8W4 cuboctahedra.