Co(Mo3Se4)4 crystallizes in the triclinic P1 space group. There are twelve inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one Se(15), one Se(16), one Se(2), one Se(3), and one Se(4) atom to form a mixture of distorted edge and corner-sharing MoSe5 square pyramids. In the second Mo site, Mo(2) is bonded to one Se(11), one Se(2), one Se(3), one Se(5), and one Se(6) atom to form a mixture of distorted edge and corner-sharing MoSe5 square pyramids. In the third Mo site, Mo(3) is bonded to one Se(12), one Se(16), one Se(2), one Se(5), and one Se(7) atom to form a mixture of distorted edge and corner-sharing MoSe5 square pyramids. In the fourth Mo site, Mo(4) is bonded to one Se(13), one Se(3), one Se(4), one Se(6), and one Se(8) atom to form a mixture of distorted edge and corner-sharing MoSe5 square pyramids. In the fifth Mo site, Mo(5) is bonded in a 6-coordinate geometry to one Co(1), one Se(1), one Se(16), one Se(4), one Se(7), and one Se(8) atom. In the sixth Mo site, Mo(6) is bonded to one Se(5), one Se(6), one Se(7), one Se(8), and one Se(9) atom to form a mixture of distorted edge and corner-sharing MoSe5 square pyramids. In the seventh Mo site, Mo(7) is bonded in a 5-coordinate geometry to one Se(10), one Se(11), one Se(12), one Se(8), and one Se(9) atom. In the eighth Mo site, Mo(8) is bonded to one Se(1), one Se(10), one Se(13), one Se(16), and one Se(9) atom to form a mixture of distorted edge and corner-sharing MoSe5 square pyramids. In the ninth Mo site, Mo(9) is bonded to one Se(11), one Se(13), one Se(14), one Se(4), and one Se(9) atom to form a mixture of distorted edge and corner-sharing MoSe5 square pyramids. In the tenth Mo site, Mo(10) is bonded to one Se(1), one Se(10), one Se(12), one Se(15), and one Se(5) atom to form a mixture of distorted edge and corner-sharing MoSe5 square pyramids. In the eleventh Mo site, Mo(11) is bonded to one Se(11), one Se(12), one Se(14), one Se(15), and one Se(6) atom to form a mixture of distorted edge and corner-sharing MoSe5 square pyramids. In the twelfth Mo site, Mo(12) is bonded to one Se(1), one Se(13), one Se(14), one Se(15), and one Se(2) atom to form a mixture of distorted edge and corner-sharing MoSe5 square pyramids. Co(1) is bonded in a 4-coordinate geometry to one Mo(5), one Se(1), one Se(11), one Se(7), and one Se(8) atom. There are sixteen inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to one Mo(10), one Mo(12), one Mo(5), one Mo(8), and one Co(1) atom. In the second Se site, Se(2) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(12), one Mo(2), and one Mo(3) atom. In the third Se site, Se(3) is bonded in a 3-coordinate geometry to one Mo(1), one Mo(2), and one Mo(4) atom. In the fourth Se site, Se(4) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(4), one Mo(5), and one Mo(9) atom. In the fifth Se site, Se(5) is bonded in a 4-coordinate geometry to one Mo(10), one Mo(2), one Mo(3), and one Mo(6) atom. In the sixth Se site, Se(6) is bonded in a 4-coordinate geometry to one Mo(11), one Mo(2), one Mo(4), and one Mo(6) atom. In the seventh Se site, Se(7) is bonded in a 4-coordinate geometry to one Mo(3), one Mo(5), one Mo(6), and one Co(1) atom. In the eighth Se site, Se(8) is bonded in a 5-coordinate geometry to one Mo(4), one Mo(5), one Mo(6), one Mo(7), and one Co(1) atom. In the ninth Se site, Se(9) is bonded in a 4-coordinate geometry to one Mo(6), one Mo(7), one Mo(8), and one Mo(9) atom. In the tenth Se site, Se(10) is bonded in a 3-coordinate geometry to one Mo(10), one Mo(7), and one Mo(8) atom. In the eleventh Se site, Se(11) is bonded in a 5-coordinate geometry to one Mo(11), one Mo(2), one Mo(7), one Mo(9), and one Co(1) atom. In the twelfth Se site, Se(12) is bonded in a 4-coordinate geometry to one Mo(10), one Mo(11), one Mo(3), and one Mo(7) atom. In the thirteenth Se site, Se(13) is bonded in a 4-coordinate geometry to one Mo(12), one Mo(4), one Mo(8), and one Mo(9) atom. In the fourteenth Se site, Se(14) is bonded in a 3-coordinate geometry to one Mo(11), one Mo(12), and one Mo(9) atom. In the fifteenth Se site, Se(15) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(10), one Mo(11), and one Mo(12) atom. In the sixteenth Se site, Se(16) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(3), one Mo(5), and one Mo(8) atom.
Co(Mo3Se4)4 crystallizes in the triclinic P1 space group. There are twelve inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one Se(15), one Se(16), one Se(2), one Se(3), and one Se(4) atom to form a mixture of distorted edge and corner-sharing MoSe5 square pyramids. The Mo(1)-Se(15) bond length is 2.64 Å. The Mo(1)-Se(16) bond length is 2.58 Å. The Mo(1)-Se(2) bond length is 2.59 Å. The Mo(1)-Se(3) bond length is 2.53 Å. The Mo(1)-Se(4) bond length is 2.59 Å. In the second Mo site, Mo(2) is bonded to one Se(11), one Se(2), one Se(3), one Se(5), and one Se(6) atom to form a mixture of distorted edge and corner-sharing MoSe5 square pyramids. The Mo(2)-Se(11) bond length is 2.65 Å. The Mo(2)-Se(2) bond length is 2.60 Å. The Mo(2)-Se(3) bond length is 2.57 Å. The Mo(2)-Se(5) bond length is 2.55 Å. The Mo(2)-Se(6) bond length is 2.58 Å. In the third Mo site, Mo(3) is bonded to one Se(12), one Se(16), one Se(2), one Se(5), and one Se(7) atom to form a mixture of distorted edge and corner-sharing MoSe5 square pyramids. The Mo(3)-Se(12) bond length is 2.67 Å. The Mo(3)-Se(16) bond length is 2.58 Å. The Mo(3)-Se(2) bond length is 2.56 Å. The Mo(3)-Se(5) bond length is 2.63 Å. The Mo(3)-Se(7) bond length is 2.61 Å. In the fourth Mo site, Mo(4) is bonded to one Se(13), one Se(3), one Se(4), one Se(6), and one Se(8) atom to form a mixture of distorted edge and corner-sharing MoSe5 square pyramids. The Mo(4)-Se(13) bond length is 2.66 Å. The Mo(4)-Se(3) bond length is 2.56 Å. The Mo(4)-Se(4) bond length is 2.62 Å. The Mo(4)-Se(6) bond length is 2.62 Å. The Mo(4)-Se(8) bond length is 2.58 Å. In the fifth Mo site, Mo(5) is bonded in a 6-coordinate geometry to one Co(1), one Se(1), one Se(16), one Se(4), one Se(7), and one Se(8) atom. The Mo(5)-Co(1) bond length is 2.55 Å. The Mo(5)-Se(1) bond length is 2.67 Å. The Mo(5)-Se(16) bond length is 2.58 Å. The Mo(5)-Se(4) bond length is 2.53 Å. The Mo(5)-Se(7) bond length is 2.70 Å. The Mo(5)-Se(8) bond length is 2.77 Å. In the sixth Mo site, Mo(6) is bonded to one Se(5), one Se(6), one Se(7), one Se(8), and one Se(9) atom to form a mixture of distorted edge and corner-sharing MoSe5 square pyramids. The Mo(6)-Se(5) bond length is 2.61 Å. The Mo(6)-Se(6) bond length is 2.57 Å. The Mo(6)-Se(7) bond length is 2.56 Å. The Mo(6)-Se(8) bond length is 2.62 Å. The Mo(6)-Se(9) bond length is 2.66 Å. In the seventh Mo site, Mo(7) is bonded in a 5-coordinate geometry to one Se(10), one Se(11), one Se(12), one Se(8), and one Se(9) atom. The Mo(7)-Se(10) bond length is 2.55 Å. The Mo(7)-Se(11) bond length is 2.64 Å. The Mo(7)-Se(12) bond length is 2.60 Å. The Mo(7)-Se(8) bond length is 2.65 Å. The Mo(7)-Se(9) bond length is 2.62 Å. In the eighth Mo site, Mo(8) is bonded to one Se(1), one Se(10), one Se(13), one Se(16), and one Se(9) atom to form a mixture of distorted edge and corner-sharing MoSe5 square pyramids. The Mo(8)-Se(1) bond length is 2.65 Å. The Mo(8)-Se(10) bond length is 2.55 Å. The Mo(8)-Se(13) bond length is 2.57 Å. The Mo(8)-Se(16) bond length is 2.67 Å. The Mo(8)-Se(9) bond length is 2.58 Å. In the ninth Mo site, Mo(9) is bonded to one Se(11), one Se(13), one Se(14), one Se(4), and one Se(9) atom to form a mixture of distorted edge and corner-sharing MoSe5 square pyramids. The Mo(9)-Se(11) bond length is 2.59 Å. The Mo(9)-Se(13) bond length is 2.60 Å. The Mo(9)-Se(14) bond length is 2.57 Å. The Mo(9)-Se(4) bond length is 2.68 Å. The Mo(9)-Se(9) bond length is 2.56 Å. In the tenth Mo site, Mo(10) is bonded to one Se(1), one Se(10), one Se(12), one Se(15), and one Se(5) atom to form a mixture of distorted edge and corner-sharing MoSe5 square pyramids. The Mo(10)-Se(1) bond length is 2.67 Å. The Mo(10)-Se(10) bond length is 2.55 Å. The Mo(10)-Se(12) bond length is 2.59 Å. The Mo(10)-Se(15) bond length is 2.56 Å. The Mo(10)-Se(5) bond length is 2.67 Å. In the eleventh Mo site, Mo(11) is bonded to one Se(11), one Se(12), one Se(14), one Se(15), and one Se(6) atom to form a mixture of distorted edge and corner-sharing MoSe5 square pyramids. The Mo(11)-Se(11) bond length is 2.62 Å. The Mo(11)-Se(12) bond length is 2.56 Å. The Mo(11)-Se(14) bond length is 2.57 Å. The Mo(11)-Se(15) bond length is 2.57 Å. The Mo(11)-Se(6) bond length is 2.65 Å. In the twelfth Mo site, Mo(12) is bonded to one Se(1), one Se(13), one Se(14), one Se(15), and one Se(2) atom to form a mixture of distorted edge and corner-sharing MoSe5 square pyramids. The Mo(12)-Se(1) bond length is 2.57 Å. The Mo(12)-Se(13) bond length is 2.60 Å. The Mo(12)-Se(14) bond length is 2.54 Å. The Mo(12)-Se(15) bond length is 2.61 Å. The Mo(12)-Se(2) bond length is 2.68 Å. Co(1) is bonded in a 4-coordinate geometry to one Mo(5), one Se(1), one Se(11), one Se(7), and one Se(8) atom. The Co(1)-Se(1) bond length is 2.44 Å. The Co(1)-Se(11) bond length is 2.37 Å. The Co(1)-Se(7) bond length is 2.37 Å. The Co(1)-Se(8) bond length is 2.32 Å. There are sixteen inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to one Mo(10), one Mo(12), one Mo(5), one Mo(8), and one Co(1) atom. In the second Se site, Se(2) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(12), one Mo(2), and one Mo(3) atom. In the third Se site, Se(3) is bonded in a 3-coordinate geometry to one Mo(1), one Mo(2), and one Mo(4) atom. In the fourth Se site, Se(4) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(4), one Mo(5), and one Mo(9) atom. In the fifth Se site, Se(5) is bonded in a 4-coordinate geometry to one Mo(10), one Mo(2), one Mo(3), and one Mo(6) atom. In the sixth Se site, Se(6) is bonded in a 4-coordinate geometry to one Mo(11), one Mo(2), one Mo(4), and one Mo(6) atom. In the seventh Se site, Se(7) is bonded in a 4-coordinate geometry to one Mo(3), one Mo(5), one Mo(6), and one Co(1) atom. In the eighth Se site, Se(8) is bonded in a 5-coordinate geometry to one Mo(4), one Mo(5), one Mo(6), one Mo(7), and one Co(1) atom. In the ninth Se site, Se(9) is bonded in a 4-coordinate geometry to one Mo(6), one Mo(7), one Mo(8), and one Mo(9) atom. In the tenth Se site, Se(10) is bonded in a 3-coordinate geometry to one Mo(10), one Mo(7), and one Mo(8) atom. In the eleventh Se site, Se(11) is bonded in a 5-coordinate geometry to one Mo(11), one Mo(2), one Mo(7), one Mo(9), and one Co(1) atom. In the twelfth Se site, Se(12) is bonded in a 4-coordinate geometry to one Mo(10), one Mo(11), one Mo(3), and one Mo(7) atom. In the thirteenth Se site, Se(13) is bonded in a 4-coordinate geometry to one Mo(12), one Mo(4), one Mo(8), and one Mo(9) atom. In the fourteenth Se site, Se(14) is bonded in a 3-coordinate geometry to one Mo(11), one Mo(12), and one Mo(9) atom. In the fifteenth Se site, Se(15) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(10), one Mo(11), and one Mo(12) atom. In the sixteenth Se site, Se(16) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(3), one Mo(5), and one Mo(8) atom.