Cu29Se19 crystallizes in the trigonal R3m space group. There are twenty-nine inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one Se(3) and three equivalent Se(2) atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. In the second Cu site, Cu(2) is bonded to one Se(1) and three equivalent Se(2) atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. In the third Cu site, Cu(3) is bonded to one Se(2) and three equivalent Se(3) atoms to form a mixture of distorted corner and edge-sharing CuSe4 tetrahedra. In the fourth Cu site, Cu(4) is bonded to one Se(3) and three equivalent Se(4) atoms to form corner-sharing CuSe4 tetrahedra. In the fifth Cu site, Cu(5) is bonded to one Se(4) and three equivalent Se(5) atoms to form corner-sharing CuSe4 tetrahedra. In the sixth Cu site, Cu(6) is bonded to one Se(5) and three equivalent Se(6) atoms to form corner-sharing CuSe4 tetrahedra. In the seventh Cu site, Cu(7) is bonded to one Se(6) and three equivalent Se(7) atoms to form corner-sharing CuSe4 tetrahedra. In the eighth Cu site, Cu(8) is bonded to one Se(7) and three equivalent Se(9) atoms to form corner-sharing CuSe4 tetrahedra. In the ninth Cu site, Cu(9) is bonded to one Se(9) and three equivalent Se(8) atoms to form corner-sharing CuSe4 tetrahedra. In the tenth Cu site, Cu(10) is bonded to one Se(10) and three equivalent Se(11) atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. In the eleventh Cu site, Cu(11) is bonded to one Se(8) and three equivalent Se(11) atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. In the twelfth Cu site, Cu(12) is bonded to one Se(13) and three equivalent Se(12) atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. In the thirteenth Cu site, Cu(13) is bonded to one Se(11) and three equivalent Se(10) atoms to form a mixture of distorted corner and edge-sharing CuSe4 tetrahedra. In the fourteenth Cu site, Cu(14) is bonded to one Se(14) and three equivalent Se(13) atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. In the fifteenth Cu site, Cu(15) is bonded to one Se(10) and three equivalent Se(12) atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. In the sixteenth Cu site, Cu(16) is bonded to one Se(16) and three equivalent Se(14) atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. In the seventeenth Cu site, Cu(17) is bonded to one Se(12) and three equivalent Se(13) atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. In the eighteenth Cu site, Cu(18) is bonded to one Se(15) and three equivalent Se(16) atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. In the nineteenth Cu site, Cu(19) is bonded to one Se(13) and three equivalent Se(14) atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. In the twentieth Cu site, Cu(20) is bonded to one Se(14) and three equivalent Se(16) atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. In the twenty-first Cu site, Cu(21) is bonded to one Se(17) and three equivalent Se(15) atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. In the twenty-second Cu site, Cu(22) is bonded to one Se(16) and three equivalent Se(15) atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. In the twenty-third Cu site, Cu(23) is bonded to one Se(18) and three equivalent Se(17) atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. In the twenty-fourth Cu site, Cu(24) is bonded to one Se(15) and three equivalent Se(17) atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. In the twenty-fifth Cu site, Cu(25) is bonded to one Se(19) and three equivalent Se(18) atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. In the twenty-sixth Cu site, Cu(26) is bonded to one Se(17) and three equivalent Se(18) atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. In the twenty-seventh Cu site, Cu(27) is bonded to one Se(1) and three equivalent Se(19) atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. In the twenty-eighth Cu site, Cu(28) is bonded to one Se(18) and three equivalent Se(19) atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. In the twenty-ninth Cu site, Cu(29) is bonded to one Se(19) and three equivalent Se(1) atoms to form a mixture of distorted corner and edge-sharing CuSe4 tetrahedra. There are nineteen inequivalent Se sites. In the first Se site, Se(1) is bonded to one Cu(2), one Cu(27), and three equivalent Cu(29) atoms to form distorted corner-sharing SeCu5 trigonal bipyramids. In the second Se site, Se(2) is bonded in a 7-coordinate geometry to one Cu(3), three equivalent Cu(1), and three equivalent Cu(2) atoms. In the third Se site, Se(3) is bonded in a distorted pentagonal planar geometry to one Cu(1), one Cu(4), and three equivalent Cu(3) atoms. In the fourth Se site, Se(4) is bonded to one Cu(5) and three equivalent Cu(4) atoms to form corner-sharing SeCu4 tetrahedra. In the fifth Se site, Se(5) is bonded to one Cu(6) and three equivalent Cu(5) atoms to form corner-sharing SeCu4 tetrahedra. In the sixth Se site, Se(6) is bonded to one Cu(7) and three equivalent Cu(6) atoms to form corner-sharing SeCu4 tetrahedra. In the seventh Se site, Se(7) is bonded to one Cu(8) and three equivalent Cu(7) atoms to form corner-sharing SeCu4 tetrahedra. In the eighth Se site, Se(8) is bonded to one Cu(11) and three equivalent Cu(9) atoms to form corner-sharing SeCu4 tetrahedra. In the ninth Se site, Se(9) is bonded to one Cu(9) and three equivalent Cu(8) atoms to form corner-sharing SeCu4 tetrahedra. In the tenth Se site, Se(10) is bonded in a distorted pentagonal planar geometry to one Cu(10), one Cu(15), and three equivalent Cu(13) atoms. In the eleventh Se site, Se(11) is bonded in a 7-coordinate geometry to one Cu(13), three equivalent Cu(10), and three equivalent Cu(11) atoms. In the twelfth Se site, Se(12) is bonded in a 7-coordinate geometry to one Cu(17), three equivalent Cu(12), and three equivalent Cu(15) atoms. In the thirteenth Se site, Se(13) is bonded in a body-centered cubic geometry to one Cu(12), one Cu(19), three equivalent Cu(14), and three equivalent Cu(17) atoms. In the fourteenth Se site, Se(14) is bonded in a body-centered cubic geometry to one Cu(14), one Cu(20), three equivalent Cu(16), and three equivalent Cu(19) atoms. In the fifteenth Se site, Se(15) is bonded in a body-centered cubic geometry to one Cu(18), one Cu(24), three equivalent Cu(21), and three equivalent Cu(22) atoms. In the sixteenth Se site, Se(16) is bonded in a body-centered cubic geometry to one Cu(16), one Cu(22), three equivalent Cu(18), and three equivalent Cu(20) atoms. In the seventeenth Se site, Se(17) is bonded in a body-centered cubic geometry to one Cu(21), one Cu(26), three equivalent Cu(23), and three equivalent Cu(24) atoms. In the eighteenth Se site, Se(18) is bonded in a body-centered cubic geometry to one Cu(23), one Cu(28), three equivalent Cu(25), and three equivalent Cu(26) atoms. In the nineteenth Se site, Se(19) is bonded in a body-centered cubic geometry to one Cu(25), one Cu(29), three equivalent Cu(27), and three equivalent Cu(28) atoms.
Cu29Se19 crystallizes in the trigonal R3m space group. There are twenty-nine inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one Se(3) and three equivalent Se(2) atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. The Cu(1)-Se(3) bond length is 2.47 Å. All Cu(1)-Se(2) bond lengths are 2.53 Å. In the second Cu site, Cu(2) is bonded to one Se(1) and three equivalent Se(2) atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. The Cu(2)-Se(1) bond length is 2.39 Å. All Cu(2)-Se(2) bond lengths are 2.47 Å. In the third Cu site, Cu(3) is bonded to one Se(2) and three equivalent Se(3) atoms to form a mixture of distorted corner and edge-sharing CuSe4 tetrahedra. The Cu(3)-Se(2) bond length is 2.64 Å. All Cu(3)-Se(3) bond lengths are 2.47 Å. In the fourth Cu site, Cu(4) is bonded to one Se(3) and three equivalent Se(4) atoms to form corner-sharing CuSe4 tetrahedra. The Cu(4)-Se(3) bond length is 2.52 Å. All Cu(4)-Se(4) bond lengths are 2.44 Å. In the fifth Cu site, Cu(5) is bonded to one Se(4) and three equivalent Se(5) atoms to form corner-sharing CuSe4 tetrahedra. The Cu(5)-Se(4) bond length is 2.48 Å. All Cu(5)-Se(5) bond lengths are 2.47 Å. In the sixth Cu site, Cu(6) is bonded to one Se(5) and three equivalent Se(6) atoms to form corner-sharing CuSe4 tetrahedra. The Cu(6)-Se(5) bond length is 2.47 Å. All Cu(6)-Se(6) bond lengths are 2.47 Å. In the seventh Cu site, Cu(7) is bonded to one Se(6) and three equivalent Se(7) atoms to form corner-sharing CuSe4 tetrahedra. The Cu(7)-Se(6) bond length is 2.48 Å. All Cu(7)-Se(7) bond lengths are 2.47 Å. In the eighth Cu site, Cu(8) is bonded to one Se(7) and three equivalent Se(9) atoms to form corner-sharing CuSe4 tetrahedra. The Cu(8)-Se(7) bond length is 2.49 Å. All Cu(8)-Se(9) bond lengths are 2.47 Å. In the ninth Cu site, Cu(9) is bonded to one Se(9) and three equivalent Se(8) atoms to form corner-sharing CuSe4 tetrahedra. The Cu(9)-Se(9) bond length is 2.49 Å. All Cu(9)-Se(8) bond lengths are 2.45 Å. In the tenth Cu site, Cu(10) is bonded to one Se(10) and three equivalent Se(11) atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. The Cu(10)-Se(10) bond length is 2.44 Å. All Cu(10)-Se(11) bond lengths are 2.53 Å. In the eleventh Cu site, Cu(11) is bonded to one Se(8) and three equivalent Se(11) atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. The Cu(11)-Se(8) bond length is 2.35 Å. All Cu(11)-Se(11) bond lengths are 2.50 Å. In the twelfth Cu site, Cu(12) is bonded to one Se(13) and three equivalent Se(12) atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. The Cu(12)-Se(13) bond length is 2.56 Å. All Cu(12)-Se(12) bond lengths are 2.49 Å. In the thirteenth Cu site, Cu(13) is bonded to one Se(11) and three equivalent Se(10) atoms to form a mixture of distorted corner and edge-sharing CuSe4 tetrahedra. The Cu(13)-Se(11) bond length is 2.66 Å. All Cu(13)-Se(10) bond lengths are 2.45 Å. In the fourteenth Cu site, Cu(14) is bonded to one Se(14) and three equivalent Se(13) atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. The Cu(14)-Se(14) bond length is 2.53 Å. All Cu(14)-Se(13) bond lengths are 2.45 Å. In the fifteenth Cu site, Cu(15) is bonded to one Se(10) and three equivalent Se(12) atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. The Cu(15)-Se(10) bond length is 2.39 Å. All Cu(15)-Se(12) bond lengths are 2.46 Å. In the sixteenth Cu site, Cu(16) is bonded to one Se(16) and three equivalent Se(14) atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. The Cu(16)-Se(16) bond length is 2.51 Å. All Cu(16)-Se(14) bond lengths are 2.46 Å. In the seventeenth Cu site, Cu(17) is bonded to one Se(12) and three equivalent Se(13) atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. The Cu(17)-Se(12) bond length is 2.47 Å. All Cu(17)-Se(13) bond lengths are 2.52 Å. In the eighteenth Cu site, Cu(18) is bonded to one Se(15) and three equivalent Se(16) atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. The Cu(18)-Se(15) bond length is 2.49 Å. All Cu(18)-Se(16) bond lengths are 2.46 Å. In the nineteenth Cu site, Cu(19) is bonded to one Se(13) and three equivalent Se(14) atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. The Cu(19)-Se(13) bond length is 2.45 Å. All Cu(19)-Se(14) bond lengths are 2.48 Å. In the twentieth Cu site, Cu(20) is bonded to one Se(14) and three equivalent Se(16) atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. The Cu(20)-Se(14) bond length is 2.46 Å. All Cu(20)-Se(16) bond lengths are 2.47 Å. In the twenty-first Cu site, Cu(21) is bonded to one Se(17) and three equivalent Se(15) atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. The Cu(21)-Se(17) bond length is 2.47 Å. All Cu(21)-Se(15) bond lengths are 2.47 Å. In the twenty-second Cu site, Cu(22) is bonded to one Se(16) and three equivalent Se(15) atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. The Cu(22)-Se(16) bond length is 2.47 Å. All Cu(22)-Se(15) bond lengths are 2.47 Å. In the twenty-third Cu site, Cu(23) is bonded to one Se(18) and three equivalent Se(17) atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. The Cu(23)-Se(18) bond length is 2.45 Å. All Cu(23)-Se(17) bond lengths are 2.47 Å. In the twenty-fourth Cu site, Cu(24) is bonded to one Se(15) and three equivalent Se(17) atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. The Cu(24)-Se(15) bond length is 2.49 Å. All Cu(24)-Se(17) bond lengths are 2.46 Å. In the twenty-fifth Cu site, Cu(25) is bonded to one Se(19) and three equivalent Se(18) atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. The Cu(25)-Se(19) bond length is 2.44 Å. All Cu(25)-Se(18) bond lengths are 2.49 Å. In the twenty-sixth Cu site, Cu(26) is bonded to one Se(17) and three equivalent Se(18) atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. The Cu(26)-Se(17) bond length is 2.51 Å. All Cu(26)-Se(18) bond lengths are 2.46 Å. In the twenty-seventh Cu site, Cu(27) is bonded to one Se(1) and three equivalent Se(19) atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. The Cu(27)-Se(1) bond length is 2.40 Å. All Cu(27)-Se(19) bond lengths are 2.51 Å. In the twenty-eighth Cu site, Cu(28) is bonded to one Se(18) and three equivalent Se(19) atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. The Cu(28)-Se(18) bond length is 2.53 Å. All Cu(28)-Se(19) bond lengths are 2.46 Å. In the twenty-ninth Cu site, Cu(29) is bonded to one Se(19) and three equivalent Se(1) atoms to form a mixture of distorted corner and edge-sharing CuSe4 tetrahedra. The Cu(29)-Se(19) bond length is 2.70 Å. All Cu(29)-Se(1) bond lengths are 2.41 Å. There are nineteen inequivalent Se sites. In the first Se site, Se(1) is bonded to one Cu(2), one Cu(27), and three equivalent Cu(29) atoms to form distorted corner-sharing SeCu5 trigonal bipyramids. In the second Se site, Se(2) is bonded in a 7-coordinate geometry to one Cu(3), three equivalent Cu(1), and three equivalent Cu(2) atoms. In the third Se site, Se(3) is bonded in a distorted pentagonal planar geometry to one Cu(1), one Cu(4), and three equivalent Cu(3) atoms. In the fourth Se site, Se(4) is bonded to one Cu(5) and three equivalent Cu(4) atoms to form corner-sharing SeCu4 tetrahedra. In the fifth Se site, Se(5) is bonded to one Cu(6) and three equivalent Cu(5) atoms to form corner-sharing SeCu4 tetrahedra. In the sixth Se site, Se(6) is bonded to one Cu(7) and three equivalent Cu(6) atoms to form corner-sharing SeCu4 tetrahedra. In the seventh Se site, Se(7) is bonded to one Cu(8) and three equivalent Cu(7) atoms to form corner-sharing SeCu4 tetrahedra. In the eighth Se site, Se(8) is bonded to one Cu(11) and three equivalent Cu(9) atoms to form corner-sharing SeCu4 tetrahedra. In the ninth Se site, Se(9) is bonded to one Cu(9) and three equivalent Cu(8) atoms to form corner-sharing SeCu4 tetrahedra. In the tenth Se site, Se(10) is bonded in a distorted pentagonal planar geometry to one Cu(10), one Cu(15), and three equivalent Cu(13) atoms. In the eleventh Se site, Se(11) is bonded in a 7-coordinate geometry to one Cu(13), three equivalent Cu(10), and three equivalent Cu(11) atoms. In the twelfth Se site, Se(12) is bonded in a 7-coordinate geometry to one Cu(17), three equivalent Cu(12), and three equivalent Cu(15) atoms. In the thirteenth Se site, Se(13) is bonded in a body-centered cubic geometry to one Cu(12), one Cu(19), three equivalent Cu(14), and three equivalent Cu(17) atoms. In the fourteenth Se site, Se(14) is bonded in a body-centered cubic geometry to one Cu(14), one Cu(20), three equivalent Cu(16), and three equivalent Cu(19) atoms. In the fifteenth Se site, Se(15) is bonded in a body-centered cubic geometry to one Cu(18), one Cu(24), three equivalent Cu(21), and three equivalent Cu(22) atoms. In the sixteenth Se site, Se(16) is bonded in a body-centered cubic geometry to one Cu(16), one Cu(22), three equivalent Cu(18), and three equivalent Cu(20) atoms. In the seventeenth Se site, Se(17) is bonded in a body-centered cubic geometry to one Cu(21), one Cu(26), three equivalent Cu(23), and three equivalent Cu(24) atoms. In the eighteenth Se site, Se(18) is bonded in a body-centered cubic geometry to one Cu(23), one Cu(28), three equivalent Cu(25), and three equivalent Cu(26) atoms. In the nineteenth Se site, Se(19) is bonded in a body-centered cubic geometry to one Cu(25), one Cu(29), three equivalent Cu(27), and three equivalent Cu(28) atoms.