LaMo12PbSe16 crystallizes in the trigonal R-3 space group. La(1) is bonded in a body-centered cubic geometry to two equivalent Se(3) and six equivalent Se(2) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one Se(2), one Se(3), and three equivalent Se(1) atoms to form a mixture of distorted corner and edge-sharing MoSe5 square pyramids. In the second Mo site, Mo(2) is bonded to one Se(1), one Se(4), and three 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(4) and six equivalent Se(1) atoms. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to one Mo(2), three equivalent Mo(1), and one Pb(1) atom. In the second Se site, Se(2) is bonded to one La(1), one Mo(1), and three equivalent Mo(2) atoms to form a mixture of distorted corner and edge-sharing SeLaMo4 trigonal bipyramids. In the third Se site, Se(3) is bonded in a 4-coordinate geometry to one La(1) and three equivalent Mo(1) atoms. In the fourth Se site, Se(4) is bonded in a 4-coordinate geometry to three equivalent Mo(2) and one Pb(1) atom.
LaMo12PbSe16 crystallizes in the trigonal R-3 space group. La(1) is bonded in a body-centered cubic geometry to two equivalent Se(3) and six equivalent Se(2) atoms. Both La(1)-Se(3) bond lengths are 2.93 Å. All La(1)-Se(2) bond lengths are 3.21 Å. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one Se(2), one Se(3), and three equivalent Se(1) atoms to form a mixture of distorted corner and edge-sharing MoSe5 square pyramids. The Mo(1)-Se(2) bond length is 2.60 Å. The Mo(1)-Se(3) bond length is 2.53 Å. There are a spread of Mo(1)-Se(1) bond distances ranging from 2.59-2.77 Å. In the second Mo site, Mo(2) is bonded to one Se(1), one Se(4), and three equivalent Se(2) atoms to form a mixture of distorted corner and edge-sharing MoSe5 square pyramids. The Mo(2)-Se(1) bond length is 2.60 Å. The Mo(2)-Se(4) bond length is 2.53 Å. There are a spread of Mo(2)-Se(2) bond distances ranging from 2.60-2.78 Å. Pb(1) is bonded in a body-centered cubic geometry to two equivalent Se(4) and six equivalent Se(1) atoms. Both Pb(1)-Se(4) bond lengths are 2.95 Å. All Pb(1)-Se(1) bond lengths are 3.23 Å. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to one Mo(2), three equivalent Mo(1), and one Pb(1) atom. In the second Se site, Se(2) is bonded to one La(1), one Mo(1), and three equivalent Mo(2) atoms to form a mixture of distorted corner and edge-sharing SeLaMo4 trigonal bipyramids. In the third Se site, Se(3) is bonded in a 4-coordinate geometry to one La(1) and three equivalent Mo(1) atoms. In the fourth Se site, Se(4) is bonded in a 4-coordinate geometry to three equivalent Mo(2) and one Pb(1) atom.