Ca5FePb3 crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent Fe(1) and five equivalent Pb(1) atoms to form a mixture of distorted edge, face, and corner-sharing CaFe2Pb5 pentagonal bipyramids. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to six equivalent Pb(1) atoms. Fe(1) is bonded to six equivalent Ca(1) atoms to form face-sharing FeCa6 octahedra. Pb(1) is bonded in a 9-coordinate geometry to four equivalent Ca(2) and five equivalent Ca(1) atoms.
Ca5FePb3 crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent Fe(1) and five equivalent Pb(1) atoms to form a mixture of distorted edge, face, and corner-sharing CaFe2Pb5 pentagonal bipyramids. Both Ca(1)-Fe(1) bond lengths are 3.10 Å. There are a spread of Ca(1)-Pb(1) bond distances ranging from 3.28-3.52 Å. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to six equivalent Pb(1) atoms. All Ca(2)-Pb(1) bond lengths are 3.43 Å. Fe(1) is bonded to six equivalent Ca(1) atoms to form face-sharing FeCa6 octahedra. Pb(1) is bonded in a 9-coordinate geometry to four equivalent Ca(2) and five equivalent Ca(1) atoms.