PbMo6Se8 crystallizes in the trigonal R-3 space group. Mo(1) is bonded to one Se(1) and four equivalent Se(2) atoms to form a mixture of distorted corner and edge-sharing MoSe5 square pyramids. Pb(1) is bonded in a body-centered cubic geometry to two equivalent Se(1) and six equivalent Se(2) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 4-coordinate geometry to three equivalent Mo(1) and one Pb(1) atom. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to four equivalent Mo(1) and one Pb(1) atom.
PbMo6Se8 crystallizes in the trigonal R-3 space group. Mo(1) is bonded to one Se(1) and four equivalent Se(2) atoms to form a mixture of distorted corner and edge-sharing MoSe5 square pyramids. The Mo(1)-Se(1) bond length is 2.53 Å. There are a spread of Mo(1)-Se(2) bond distances ranging from 2.60-2.79 Å. Pb(1) is bonded in a body-centered cubic geometry to two equivalent Se(1) and six equivalent Se(2) atoms. Both Pb(1)-Se(1) bond lengths are 2.95 Å. All Pb(1)-Se(2) bond lengths are 3.25 Å. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 4-coordinate geometry to three equivalent Mo(1) and one Pb(1) atom. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to four equivalent Mo(1) and one Pb(1) atom.