Materials Data on NbPd3 by Materials Project

Abstract

NbPd3 is beta Cu3Ti-like structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded to twelve Pd atoms to form NbPd12 cuboctahedra that share corners with three NbPd12 cuboctahedra, corners with ten PdNb4Pd8 cuboctahedra, edges with seven NbPd12 cuboctahedra, edges with fourteen PdNb4Pd8 cuboctahedra, faces with five NbPd12 cuboctahedra, and faces with twelve PdNb4Pd8 cuboctahedra. There are a spread of Nb–Pd bond distances ranging from 2.75–2.88 Å. In the second Nb site, Nb is bonded to twelve Pd atoms to form NbPd12 cuboctahedra that share corners with four NbPd12 cuboctahedra, corners with four equivalent PdNb4Pd8 cuboctahedra, edges with eight NbPd12 cuboctahedra, edges with sixteen PdNb4Pd8 cuboctahedra, faces with four equivalent NbPd12 cuboctahedra, and faces with twelve PdNb4Pd8 cuboctahedra. There are a spread of Nb–Pd bond distances ranging from 2.78–2.84 Å. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded to four Nb and eight Pd atoms to form distorted PdNb4Pd8 cuboctahedra that share corners with two equivalent NbPd12 cuboctahedra, corners with thirteen PdNb4Pd8 cuboctahedra, edges with seven NbPd12 cuboctahedra, edges with eleven PdNb4Pd8 cuboctahedra, faces with four NbPd12 cuboctahedra, and faces with fourteen PdNb4Pd8 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.78–2.86 Å. In the second Pd site, Pd is bonded to four Nb and eight Pd atoms to form distorted PdNb4Pd8 cuboctahedra that share corners with twelve PdNb4Pd8 cuboctahedra, edges with eight NbPd12 cuboctahedra, edges with fourteen PdNb4Pd8 cuboctahedra, faces with four NbPd12 cuboctahedra, and faces with twelve PdNb4Pd8 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.78–2.87 Å. In the third Pd site, Pd is bonded to four Nb and eight Pd atoms to form distorted PdNb4Pd8 cuboctahedra that share corners with six PdNb4Pd8 cuboctahedra, corners with eight NbPd12 cuboctahedra, edges with eighteen PdNb4Pd8 cuboctahedra, faces with six NbPd12 cuboctahedra, and faces with eleven PdNb4Pd8 cuboctahedra. In the fourth Pd site, Pd is bonded in a distorted see-saw-like geometry to four Nb and eight Pd atoms.