La4Cu4SeS3O4 crystallizes in the tetragonal P4mm space group. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 4-coordinate geometry to four equivalent S(2) and four equivalent O(1) atoms. In the second La site, La(2) is bonded in a 4-coordinate geometry to four equivalent S(2) and four equivalent O(1) atoms. In the third La site, La(3) is bonded in a 4-coordinate geometry to two equivalent Se(1), two equivalent S(1), and four equivalent O(1) atoms. Cu(1) is bonded to one Se(1), one S(1), and two equivalent S(2) atoms to form a mixture of corner and edge-sharing CuSeS3 tetrahedra. Se(1) is bonded in a 8-coordinate geometry to four equivalent La(3) and four equivalent Cu(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 8-coordinate geometry to four equivalent La(3) and four equivalent Cu(1) atoms. In the second S site, S(2) is bonded in a 8-coordinate geometry to two equivalent La(1), two equivalent La(2), and four equivalent Cu(1) atoms. O(1) is bonded to one La(1), one La(2), and two equivalent La(3) atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra.
La4Cu4SeS3O4 crystallizes in the tetragonal P4mm space group. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 4-coordinate geometry to four equivalent S(2) and four equivalent O(1) atoms. All La(1)-S(2) bond lengths are 3.30 Å. All La(1)-O(1) bond lengths are 2.37 Å. In the second La site, La(2) is bonded in a 4-coordinate geometry to four equivalent S(2) and four equivalent O(1) atoms. All La(2)-S(2) bond lengths are 3.30 Å. All La(2)-O(1) bond lengths are 2.36 Å. In the third La site, La(3) is bonded in a 4-coordinate geometry to two equivalent Se(1), two equivalent S(1), and four equivalent O(1) atoms. Both La(3)-Se(1) bond lengths are 3.25 Å. Both La(3)-S(1) bond lengths are 3.30 Å. All La(3)-O(1) bond lengths are 2.37 Å. Cu(1) is bonded to one Se(1), one S(1), and two equivalent S(2) atoms to form a mixture of corner and edge-sharing CuSeS3 tetrahedra. The Cu(1)-Se(1) bond length is 2.50 Å. The Cu(1)-S(1) bond length is 2.42 Å. Both Cu(1)-S(2) bond lengths are 2.42 Å. Se(1) is bonded in a 8-coordinate geometry to four equivalent La(3) and four equivalent Cu(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 8-coordinate geometry to four equivalent La(3) and four equivalent Cu(1) atoms. In the second S site, S(2) is bonded in a 8-coordinate geometry to two equivalent La(1), two equivalent La(2), and four equivalent Cu(1) atoms. O(1) is bonded to one La(1), one La(2), and two equivalent La(3) atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra.