CuPbBr3 crystallizes in the tetragonal I4/mcm space group. Cu(1) is bonded in a 4-coordinate geometry to four equivalent Br(2) atoms. Pb(1) is bonded to two equivalent Br(1) and four equivalent Br(2) atoms to form corner-sharing PbBr6 octahedra. The corner-sharing octahedral tilt angles range from 0-44°. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a linear geometry to two equivalent Pb(1) atoms. In the second Br site, Br(2) is bonded in a 4-coordinate geometry to two equivalent Cu(1) and two equivalent Pb(1) atoms.
CuPbBr3 crystallizes in the tetragonal I4/mcm space group. Cu(1) is bonded in a 4-coordinate geometry to four equivalent Br(2) atoms. All Cu(1)-Br(2) bond lengths are 3.28 Å. Pb(1) is bonded to two equivalent Br(1) and four equivalent Br(2) atoms to form corner-sharing PbBr6 octahedra. The corner-sharing octahedral tilt angles range from 0-44°. Both Pb(1)-Br(1) bond lengths are 2.80 Å. All Pb(1)-Br(2) bond lengths are 3.08 Å. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a linear geometry to two equivalent Pb(1) atoms. In the second Br site, Br(2) is bonded in a 4-coordinate geometry to two equivalent Cu(1) and two equivalent Pb(1) atoms.