Materials Data on Cu4Pd by Materials Project

Abstract

Cu4Pd crystallizes in the tetragonal P4_2/m space group. The structure is three-dimensional. Pd is bonded to one Pd and eleven Cu atoms to form distorted PdCu11Pd cuboctahedra that share corners with five equivalent PdCu11Pd cuboctahedra, corners with seven CuCu10Pd2 cuboctahedra, edges with four equivalent PdCu11Pd cuboctahedra, edges with twenty CuCu10Pd2 cuboctahedra, faces with two equivalent PdCu11Pd cuboctahedra, and faces with sixteen CuCu10Pd2 cuboctahedra. The Pd–Pd bond length is 2.73 Å. There are a spread of Pd–Cu bond distances ranging from 2.57–2.67 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to two equivalent Pd and ten Cu atoms to form CuCu10Pd2 cuboctahedra that share corners with six equivalent PdCu11Pd cuboctahedra, corners with six equivalent CuCu10Pd2 cuboctahedra, edges with four equivalent PdCu11Pd cuboctahedra, edges with twenty CuCu9Pd3 cuboctahedra, faces with four equivalent PdCu11Pd cuboctahedra, and faces with fourteen CuCu10Pd2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.58–2.60 Å. In the second Cu site, Cu is bonded to four equivalent Pd and eight Cu atoms to form distorted CuCu8Pd4 cuboctahedra that share corners with twelve equivalent CuCu9Pd3 cuboctahedra, edges with four equivalent PdCu11Pd cuboctahedra, edges with twenty CuCu9Pd3 cuboctahedra, faces with four equivalent PdCu11Pd cuboctahedra, and faces with fourteen CuCu9Pd3 cuboctahedra. There are four shorter (2.64 Å) and four longer (2.67 Å) Cu–Cu bond lengths. In the third Cu site, Cu is bonded to two equivalent Pd and ten Cu atoms to form CuCu10Pd2 cuboctahedra that share corners with four equivalent PdCu11Pd cuboctahedra, corners with eight CuCu10Pd2 cuboctahedra, edges with two equivalent PdCu11Pd cuboctahedra, edges with twenty-two CuCu10Pd2 cuboctahedra, faces with six equivalent PdCu11Pd cuboctahedra, and faces with twelve CuCu10Pd2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.55–2.62 Å. In the fourth Cu site, Cu is bonded to three equivalent Pd and nine Cu atoms to form distorted CuCu9Pd3 cuboctahedra that share corners with twelve CuCu9Pd3 cuboctahedra, edges with seven equivalent PdCu11Pd cuboctahedra, edges with seventeen CuCu10Pd2 cuboctahedra, faces with three equivalent PdCu11Pd cuboctahedra, and faces with fifteen CuCu10Pd2 cuboctahedra. There are two shorter (2.61 Å) and one longer (2.66 Å) Cu–Cu bond lengths.