CaPbI4 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Cmmm space group. Ca(1) is bonded to two equivalent I(1) and four equivalent I(2) atoms to form CaI6 octahedra that share corners with eight equivalent Pb(1)I6 octahedra and edges with two equivalent Ca(1)I6 octahedra. The corner-sharing octahedral tilt angles range from 47-49°. Pb(1) is bonded to two equivalent I(2) and four equivalent I(1) atoms to form PbI6 octahedra that share corners with eight equivalent Ca(1)I6 octahedra and edges with two equivalent Pb(1)I6 octahedra. The corner-sharing octahedral tilt angles range from 47-49°. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 3-coordinate geometry to one Ca(1) and two equivalent Pb(1) atoms. In the second I site, I(2) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one Pb(1) atom.
CaPbI4 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Cmmm space group. Ca(1) is bonded to two equivalent I(1) and four equivalent I(2) atoms to form CaI6 octahedra that share corners with eight equivalent Pb(1)I6 octahedra and edges with two equivalent Ca(1)I6 octahedra. The corner-sharing octahedral tilt angles range from 47-49°. Both Ca(1)-I(1) bond lengths are 3.18 Å. All Ca(1)-I(2) bond lengths are 3.15 Å. Pb(1) is bonded to two equivalent I(2) and four equivalent I(1) atoms to form PbI6 octahedra that share corners with eight equivalent Ca(1)I6 octahedra and edges with two equivalent Pb(1)I6 octahedra. The corner-sharing octahedral tilt angles range from 47-49°. Both Pb(1)-I(2) bond lengths are 3.27 Å. All Pb(1)-I(1) bond lengths are 3.24 Å. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 3-coordinate geometry to one Ca(1) and two equivalent Pb(1) atoms. In the second I site, I(2) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one Pb(1) atom.