Materials Data on NbPd by Materials Project

Abstract

Pd1Nb1 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded to six equivalent Nb and six equivalent Pd atoms to form distorted NbNb6Pd6 cuboctahedra that share corners with twelve NbNb6Pd6 cuboctahedra, edges with twelve NbNb6Pd6 cuboctahedra, edges with twelve equivalent PdNb6Pd6 cuboctahedra, faces with six equivalent NbNb6Pd6 cuboctahedra, and faces with twelve equivalent PdNb6Pd6 cuboctahedra. All Nb–Nb bond lengths are 2.87 Å. All Nb–Pd bond lengths are 2.88 Å. In the second Nb site, Nb is bonded to six equivalent Nb and six Pd atoms to form distorted NbNb6Pd6 cuboctahedra that share corners with five equivalent PdNb6Pd10 cuboctahedra, corners with twelve NbNb6Pd6 cuboctahedra, edges with ten PdNb6Pd6 cuboctahedra, edges with twelve NbNb6Pd6 cuboctahedra, faces with six equivalent NbNb6Pd6 cuboctahedra, and faces with fifteen PdNb6Pd6 cuboctahedra. All Nb–Nb bond lengths are 2.87 Å. All Nb–Pd bond lengths are 2.88 Å. In the third Nb site, Nb is bonded to six equivalent Nb and six Pd atoms to form distorted NbNb6Pd6 cuboctahedra that share corners with five equivalent PdNb6Pd10 cuboctahedra, corners with twelve NbNb6Pd6 cuboctahedra, edges with ten PdNb6Pd6 cuboctahedra, edges with twelve NbNb6Pd6 cuboctahedra, faces with six equivalent NbNb6Pd6 cuboctahedra, and faces with fifteen PdNb6Pd6 cuboctahedra. All Nb–Nb bond lengths are 2.87 Å. All Nb–Pd bond lengths are 2.88 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to six Nb and six equivalent Pd atoms to form distorted PdNb6Pd6 cuboctahedra that share corners with twelve PdNb6Pd6 cuboctahedra, edges with twelve NbNb6Pd6 cuboctahedra, edges with twelve PdNb6Pd6 cuboctahedra, faces with six equivalent PdNb6Pd6 cuboctahedra, and faces with twelve NbNb6Pd6 cuboctahedra. All Pd–Pd bond lengths are 2.87 Å. In the second Pd site, Pd is bonded to six Nb and ten equivalent Pd atoms to form distorted PdNb6Pd10 cuboctahedra that share corners with ten NbNb6Pd6 cuboctahedra, corners with twelve PdNb6Pd6 cuboctahedra, edges with eight NbNb6Pd6 cuboctahedra, edges with sixteen PdNb6Pd6 cuboctahedra, faces with sixteen equivalent PdNb6Pd10 cuboctahedra, and faces with eighteen NbNb6Pd6 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.87–5.75 Å.