Materials Data on MnPd3 by Materials Project

Abstract

Pd3Mn is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mn is bonded to twelve Pd atoms to form MnPd12 cuboctahedra that share corners with four equivalent PdMn4Pd8 cuboctahedra, corners with eight equivalent MnPd12 cuboctahedra, edges with four equivalent MnPd12 cuboctahedra, edges with twenty PdMn4Pd8 cuboctahedra, faces with five equivalent MnPd12 cuboctahedra, and faces with thirteen PdMn4Pd8 cuboctahedra. There are four shorter (2.78 Å) and eight longer (2.79 Å) Mn–Pd bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Mn and eight Pd atoms to form distorted PdMn4Pd8 cuboctahedra that share corners with twelve PdMn4Pd8 cuboctahedra, edges with eight equivalent MnPd12 cuboctahedra, edges with sixteen PdMn4Pd8 cuboctahedra, faces with four equivalent MnPd12 cuboctahedra, and faces with fourteen PdMn4Pd8 cuboctahedra. There are four shorter (2.78 Å) and four longer (2.79 Å) Pd–Pd bond lengths. In the second Pd site, Pd is bonded to four equivalent Mn and eight Pd atoms to form distorted PdMn4Pd8 cuboctahedra that share corners with four equivalent MnPd12 cuboctahedra, corners with eight equivalent PdMn4Pd8 cuboctahedra, edges with four equivalent MnPd12 cuboctahedra, edges with twenty PdMn4Pd8 cuboctahedra, faces with five equivalent MnPd12 cuboctahedra, and faces with thirteen PdMn4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.79 Å. In the third Pd site, Pd is bonded to four equivalent Mn and eight Pd atoms to form distorted PdMn4Pd8 cuboctahedra that share corners with twelve PdMn4Pd8 cuboctahedra, edges with eight equivalent MnPd12 cuboctahedra, edges with sixteen PdMn4Pd8 cuboctahedra, faces with four equivalent MnPd12 cuboctahedra, and faces with fourteen PdMn4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.79 Å.