Cs3LiPb4 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 2-coordinate geometry to six equivalent Pb(2) atoms. In the second Cs site, Cs(2) is bonded in a 7-coordinate geometry to three equivalent Pb(2) and four equivalent Pb(1) atoms. Li(1) is bonded in a distorted hexagonal planar geometry to two equivalent Pb(2) and four equivalent Pb(1) atoms. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 2-coordinate geometry to four equivalent Cs(2), two equivalent Li(1), and two equivalent Pb(2) atoms. In the second Pb site, Pb(2) is bonded in a 10-coordinate geometry to three equivalent Cs(1), three equivalent Cs(2), one Li(1), one Pb(2), and two equivalent Pb(1) atoms.
Cs3LiPb4 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 2-coordinate geometry to six equivalent Pb(2) atoms. There are two shorter (4.05 Å) and four longer (4.46 Å) Cs(1)-Pb(2) bond lengths. In the second Cs site, Cs(2) is bonded in a 7-coordinate geometry to three equivalent Pb(2) and four equivalent Pb(1) atoms. There is one shorter (3.85 Å) and two longer (4.21 Å) Cs(2)-Pb(2) bond lengths. There are two shorter (3.98 Å) and two longer (4.13 Å) Cs(2)-Pb(1) bond lengths. Li(1) is bonded in a distorted hexagonal planar geometry to two equivalent Pb(2) and four equivalent Pb(1) atoms. Both Li(1)-Pb(2) bond lengths are 3.00 Å. All Li(1)-Pb(1) bond lengths are 3.18 Å. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 2-coordinate geometry to four equivalent Cs(2), two equivalent Li(1), and two equivalent Pb(2) atoms. Both Pb(1)-Pb(2) bond lengths are 3.11 Å. In the second Pb site, Pb(2) is bonded in a 10-coordinate geometry to three equivalent Cs(1), three equivalent Cs(2), one Li(1), one Pb(2), and two equivalent Pb(1) atoms. The Pb(2)-Pb(2) bond length is 3.05 Å.