Materials Data on PdW by Materials Project

Abstract

PdW crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent W sites. In the first W site, W is bonded to six equivalent W and six Pd atoms to form WPd6W6 cuboctahedra that share corners with twelve WPd6W6 cuboctahedra, edges with twelve WPd6W6 cuboctahedra, edges with twelve PdPd6W6 cuboctahedra, faces with six equivalent WPd6W6 cuboctahedra, and faces with twelve PdPd6W6 cuboctahedra. All W–W bond lengths are 2.79 Å. All W–Pd bond lengths are 2.82 Å. In the second W site, W is bonded to ten equivalent W and six Pd atoms to form WPd6W10 cuboctahedra that share corners with ten PdPd6W6 cuboctahedra, corners with twelve WPd6W6 cuboctahedra, edges with eight PdPd6W6 cuboctahedra, edges with sixteen WPd6W6 cuboctahedra, faces with sixteen equivalent WPd6W10 cuboctahedra, and faces with eighteen PdPd6W6 cuboctahedra. There are a spread of W–W bond distances ranging from 2.79–5.58 Å. All W–Pd bond lengths are 2.82 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded to six equivalent W and six equivalent Pd atoms to form PdPd6W6 cuboctahedra that share corners with twelve PdPd6W6 cuboctahedra, edges with twelve equivalent WPd6W6 cuboctahedra, edges with twelve PdPd6W6 cuboctahedra, faces with six equivalent PdPd6W6 cuboctahedra, and faces with twelve equivalent WPd6W6 cuboctahedra. All Pd–Pd bond lengths are 2.79 Å. In the second Pd site, Pd is bonded to six W and six equivalent Pd atoms to form PdPd6W6 cuboctahedra that share corners with five equivalent WPd6W10 cuboctahedra, corners with twelve PdPd6W6 cuboctahedra, edges with ten WPd6W6 cuboctahedra, edges with twelve PdPd6W6 cuboctahedra, faces with six equivalent PdPd6W6 cuboctahedra, and faces with fifteen WPd6W6 cuboctahedra. All Pd–W bond lengths are 2.82 Å. All Pd–Pd bond lengths are 2.79 Å. In the third Pd site, Pd is bonded to six W and six equivalent Pd atoms to form PdPd6W6 cuboctahedra that share corners with five equivalent WPd6W10 cuboctahedra, corners with twelve PdPd6W6 cuboctahedra, edges with ten WPd6W6 cuboctahedra, edges with twelve PdPd6W6 cuboctahedra, faces with six equivalent PdPd6W6 cuboctahedra, and faces with fifteen WPd6W6 cuboctahedra. All Pd–Pd bond lengths are 2.79 Å.