Materials Data on MgPb3 by Materials Project

Abstract

MgPb3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Pb atoms to form MgPb12 cuboctahedra that share corners with four equivalent MgPb12 cuboctahedra, edges with eight equivalent MgPb12 cuboctahedra, edges with sixteen equivalent PbMg4Pb8 cuboctahedra, faces with four equivalent MgPb12 cuboctahedra, and faces with eight equivalent PbMg4Pb8 cuboctahedra. There are four shorter (3.41 Å) and eight longer (3.50 Å) Mg–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a square co-planar geometry to four equivalent Mg and eight equivalent Pb atoms. All Pb–Pb bond lengths are 3.50 Å. In the second Pb site, Pb is bonded to four equivalent Mg and eight Pb atoms to form distorted PbMg4Pb8 cuboctahedra that share corners with twelve equivalent PbMg4Pb8 cuboctahedra, edges with eight equivalent MgPb12 cuboctahedra, edges with eight equivalent PbMg4Pb8 cuboctahedra, faces with four equivalent MgPb12 cuboctahedra, and faces with ten equivalent PbMg4Pb8 cuboctahedra. All Pb–Pb bond lengths are 3.41 Å.