LiCaPb crystallizes in the hexagonal P-6m2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to three equivalent Ca(1), one Pb(2), and three equivalent Pb(1) atoms. In the second Li site, Li(2) is bonded in a trigonal planar geometry to six equivalent Ca(1) and three equivalent Pb(2) atoms. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 14-coordinate geometry to three equivalent Li(1), three equivalent Li(2), one Ca(1), one Ca(2), three equivalent Pb(1), and three equivalent Pb(2) atoms. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to two equivalent Ca(1) and six equivalent Pb(1) atoms. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 3-coordinate geometry to three equivalent Li(1), three equivalent Ca(1), and three equivalent Ca(2) atoms. In the second Pb site, Pb(2) is bonded in a 11-coordinate geometry to two equivalent Li(1), three equivalent Li(2), and six equivalent Ca(1) atoms.
LiCaPb crystallizes in the hexagonal P-6m2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to three equivalent Ca(1), one Pb(2), and three equivalent Pb(1) atoms. All Li(1)-Ca(1) bond lengths are 3.23 Å. The Li(1)-Pb(2) bond length is 3.34 Å. All Li(1)-Pb(1) bond lengths are 2.90 Å. In the second Li site, Li(2) is bonded in a trigonal planar geometry to six equivalent Ca(1) and three equivalent Pb(2) atoms. All Li(2)-Ca(1) bond lengths are 3.39 Å. All Li(2)-Pb(2) bond lengths are 2.86 Å. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 14-coordinate geometry to three equivalent Li(1), three equivalent Li(2), one Ca(1), one Ca(2), three equivalent Pb(1), and three equivalent Pb(2) atoms. The Ca(1)-Ca(1) bond length is 3.65 Å. The Ca(1)-Ca(2) bond length is 3.66 Å. All Ca(1)-Pb(1) bond lengths are 3.48 Å. All Ca(1)-Pb(2) bond lengths are 3.39 Å. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to two equivalent Ca(1) and six equivalent Pb(1) atoms. All Ca(2)-Pb(1) bond lengths are 3.31 Å. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 3-coordinate geometry to three equivalent Li(1), three equivalent Ca(1), and three equivalent Ca(2) atoms. In the second Pb site, Pb(2) is bonded in a 11-coordinate geometry to two equivalent Li(1), three equivalent Li(2), and six equivalent Ca(1) atoms.