FeMo2S4 crystallizes in the triclinic P1 space group. There are eight inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one S(1), one S(11), one S(15), one S(3), one S(5), and one S(7) atom to form distorted MoS6 octahedra that share corners with two equivalent Fe(1)S6 octahedra, corners with two equivalent Fe(2)S6 octahedra, corners with two equivalent Fe(3)S6 octahedra, edges with two equivalent Mo(3)S6 octahedra, edges with two equivalent Mo(5)S6 octahedra, edges with two equivalent Mo(7)S6 octahedra, and  a faceface with one Fe(4)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. In the second Mo site, Mo(2) is bonded to one S(12), one S(16), one S(2), one S(4), one S(6), and one S(8) atom to form distorted MoS6 octahedra that share corners with two equivalent Fe(1)S6 octahedra, corners with two equivalent Fe(2)S6 octahedra, corners with two equivalent Fe(4)S6 octahedra, edges with two equivalent Mo(4)S6 octahedra, edges with two equivalent Mo(6)S6 octahedra, edges with two equivalent Mo(8)S6 octahedra, and  a faceface with one Fe(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. In the third Mo site, Mo(3) is bonded to one S(1), one S(13), one S(3), one S(5), one S(7), and one S(9) atom to form distorted MoS6 octahedra that share corners with two equivalent Fe(1)S6 octahedra, corners with two equivalent Fe(3)S6 octahedra, corners with two equivalent Fe(4)S6 octahedra, edges with two equivalent Mo(1)S6 octahedra, edges with two equivalent Mo(5)S6 octahedra, edges with two equivalent Mo(7)S6 octahedra, and  a faceface with one Fe(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. In the fourth Mo site, Mo(4) is bonded to one S(10), one S(14), one S(2), one S(4), one S(6), and one S(8) atom to form distorted MoS6 octahedra that share corners with two equivalent Fe(2)S6 octahedra, corners with two equivalent Fe(3)S6 octahedra, corners with two equivalent Fe(4)S6 octahedra, edges with two equivalent Mo(2)S6 octahedra, edges with two equivalent Mo(6)S6 octahedra, edges with two equivalent Mo(8)S6 octahedra, and  a faceface with one Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. In the fifth Mo site, Mo(5) is bonded to one S(1), one S(11), one S(13), one S(15), one S(5), and one S(9) atom to form distorted MoS6 octahedra that share corners with two equivalent Fe(1)S6 octahedra, corners with two equivalent Fe(2)S6 octahedra, corners with two equivalent Fe(4)S6 octahedra, edges with two equivalent Mo(1)S6 octahedra, edges with two equivalent Mo(3)S6 octahedra, edges with two equivalent Mo(7)S6 octahedra, and  a faceface with one Fe(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 51-55°. In the sixth Mo site, Mo(6) is bonded to one S(10), one S(12), one S(14), one S(16), one S(2), and one S(6) atom to form distorted MoS6 octahedra that share corners with two equivalent Fe(1)S6 octahedra, corners with two equivalent Fe(2)S6 octahedra, corners with two equivalent Fe(3)S6 octahedra, edges with two equivalent Mo(2)S6 octahedra, edges with two equivalent Mo(4)S6 octahedra, edges with two equivalent Mo(8)S6 octahedra, and  a faceface with one Fe(4)S6 octahedra. The corner-sharing octahedral tilt angles range from 51-54°. In the seventh Mo site, Mo(7) is bonded to one S(11), one S(13), one S(15), one S(3), one S(7), and one S(9) atom to form distorted MoS6 octahedra that share corners with two equivalent Fe(2)S6 octahedra, corners with two equivalent Fe(3)S6 octahedra, corners with two equivalent Fe(4)S6 octahedra, edges with two equivalent Mo(1)S6 octahedra, edges with two equivalent Mo(3)S6 octahedra, edges with two equivalent Mo(5)S6 octahedra, and  a faceface with one Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 51-55°. In the eighth Mo site, Mo(8) is bonded to one S(10), one S(12), one S(14), one S(16), one S(4), and one S(8) atom to form distorted MoS6 octahedra that share corners with two equivalent Fe(1)S6 octahedra, corners with two equivalent Fe(3)S6 octahedra, corners with two equivalent Fe(4)S6 octahedra, edges with two equivalent Mo(2)S6 octahedra, edges with two equivalent Mo(4)S6 octahedra, edges with two equivalent Mo(6)S6 octahedra, and  a faceface with one Fe(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 51-55°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one S(10), one S(11), one S(13), one S(4), one S(6), and one S(7) atom to form FeS6 octahedra that share corners with two equivalent Mo(1)S6 octahedra, corners with two equivalent Mo(2)S6 octahedra, corners with two equivalent Mo(3)S6 octahedra, corners with two equivalent Mo(5)S6 octahedra, corners with two equivalent Mo(6)S6 octahedra, corners with two equivalent Mo(8)S6 octahedra, edges with two equivalent Fe(4)S6 octahedra,  a faceface with one Mo(4)S6 octahedra, and  a faceface with one Mo(7)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. In the second Fe site, Fe(2) is bonded to one S(12), one S(14), one S(3), one S(5), one S(8), and one S(9) atom to form FeS6 octahedra that share corners with two equivalent Mo(1)S6 octahedra, corners with two equivalent Mo(2)S6 octahedra, corners with two equivalent Mo(4)S6 octahedra, corners with two equivalent Mo(5)S6 octahedra, corners with two equivalent Mo(6)S6 octahedra, corners with two equivalent Mo(7)S6 octahedra, edges with two equivalent Fe(3)S6 octahedra,  a faceface with one Mo(3)S6 octahedra, and  a faceface with one Mo(8)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. In the third Fe site, Fe(3) is bonded to one S(12), one S(15), one S(2), one S(5), one S(8), and one S(9) atom to form FeS6 octahedra that share corners with two equivalent Mo(1)S6 octahedra, corners with two equivalent Mo(3)S6 octahedra, corners with two equivalent Mo(4)S6 octahedra, corners with two equivalent Mo(6)S6 octahedra, corners with two equivalent Mo(7)S6 octahedra, corners with two equivalent Mo(8)S6 octahedra, edges with two equivalent Fe(2)S6 octahedra,  a faceface with one Mo(2)S6 octahedra, and  a faceface with one Mo(5)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. In the fourth Fe site, Fe(4) is bonded to one S(1), one S(10), one S(11), one S(16), one S(6), and one S(7) atom to form FeS6 octahedra that share corners with two equivalent Mo(2)S6 octahedra, corners with two equivalent Mo(3)S6 octahedra, corners with two equivalent Mo(4)S6 octahedra, corners with two equivalent Mo(5)S6 octahedra, corners with two equivalent Mo(7)S6 octahedra, corners with two equivalent Mo(8)S6 octahedra, edges with two equivalent Fe(1)S6 octahedra,  a faceface with one Mo(1)S6 octahedra, and  a faceface with one Mo(6)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. There are sixteen inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(3), one Mo(5), and one Fe(4) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Mo(2), one Mo(4), one Mo(6), and one Fe(3) atom. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(3), one Mo(7), and one Fe(2) atom. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to one Mo(2), one Mo(4), one Mo(8), and one Fe(1) atom. In the fifth S site, S(5) is bonded in a 5-coordinate geometry to one Mo(1), one Mo(3), one Mo(5), one Fe(2), and one Fe(3) atom. In the sixth S site, S(6) is bonded in a 5-coordinate geometry to one Mo(2), one Mo(4), one Mo(6), one Fe(1), and one Fe(4) atom. In the seventh S site, S(7) is bonded in a 5-coordinate geometry to one Mo(1), one Mo(3), one Mo(7), one Fe(1), and one Fe(4) atom. In the eighth S site, S(8) is bonded in a 5-coordinate geometry to one Mo(2), one Mo(4), one Mo(8), one Fe(2), and one Fe(3) atom. In the ninth S site, S(9) is bonded in a 5-coordinate geometry to one Mo(3), one Mo(5), one Mo(7), one Fe(2), and one Fe(3) atom. In the tenth S site, S(10) is bonded in a 5-coordinate geometry to one Mo(4), one Mo(6), one Mo(8), one Fe(1), and one Fe(4) atom. In the eleventh S site, S(11) is bonded in a 5-coordinate geometry to one Mo(1), one Mo(5), one Mo(7), one Fe(1), and one Fe(4) atom. In the twelfth S site, S(12) is bonded in a 5-coordinate geometry to one Mo(2), one Mo(6), one Mo(8), one Fe(2), and one Fe(3) atom. In the thirteenth S site, S(13) is bonded in a distorted rectangular see-saw-like geometry to one Mo(3), one Mo(5), one Mo(7), and one Fe(1) atom. In the fourteenth S site, S(14) is bonded in a distorted rectangular see-saw-like geometry to one Mo(4), one Mo(6), one Mo(8), and one Fe(2) atom. In the fifteenth S site, S(15) is bonded in a distorted rectangular see-saw-like geometry to one Mo(1), one Mo(5), one Mo(7), and one Fe(3) atom. In the sixteenth S site, S(16) is bonded in a distorted rectangular see-saw-like geometry to one Mo(2), one Mo(6), one Mo(8), and one Fe(4) atom.
FeMo2S4 crystallizes in the triclinic P1 space group. There are eight inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one S(1), one S(11), one S(15), one S(3), one S(5), and one S(7) atom to form distorted MoS6 octahedra that share corners with two equivalent Fe(1)S6 octahedra, corners with two equivalent Fe(2)S6 octahedra, corners with two equivalent Fe(3)S6 octahedra, edges with two equivalent Mo(3)S6 octahedra, edges with two equivalent Mo(5)S6 octahedra, edges with two equivalent Mo(7)S6 octahedra, and  a faceface with one Fe(4)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. The Mo(1)-S(1) bond length is 2.39 Å. The Mo(1)-S(11) bond length is 2.50 Å. The Mo(1)-S(15) bond length is 2.41 Å. The Mo(1)-S(3) bond length is 2.37 Å. The Mo(1)-S(5) bond length is 2.58 Å. The Mo(1)-S(7) bond length is 2.56 Å. In the second Mo site, Mo(2) is bonded to one S(12), one S(16), one S(2), one S(4), one S(6), and one S(8) atom to form distorted MoS6 octahedra that share corners with two equivalent Fe(1)S6 octahedra, corners with two equivalent Fe(2)S6 octahedra, corners with two equivalent Fe(4)S6 octahedra, edges with two equivalent Mo(4)S6 octahedra, edges with two equivalent Mo(6)S6 octahedra, edges with two equivalent Mo(8)S6 octahedra, and  a faceface with one Fe(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. The Mo(2)-S(12) bond length is 2.51 Å. The Mo(2)-S(16) bond length is 2.41 Å. The Mo(2)-S(2) bond length is 2.39 Å. The Mo(2)-S(4) bond length is 2.38 Å. The Mo(2)-S(6) bond length is 2.58 Å. The Mo(2)-S(8) bond length is 2.56 Å. In the third Mo site, Mo(3) is bonded to one S(1), one S(13), one S(3), one S(5), one S(7), and one S(9) atom to form distorted MoS6 octahedra that share corners with two equivalent Fe(1)S6 octahedra, corners with two equivalent Fe(3)S6 octahedra, corners with two equivalent Fe(4)S6 octahedra, edges with two equivalent Mo(1)S6 octahedra, edges with two equivalent Mo(5)S6 octahedra, edges with two equivalent Mo(7)S6 octahedra, and  a faceface with one Fe(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. The Mo(3)-S(1) bond length is 2.38 Å. The Mo(3)-S(13) bond length is 2.41 Å. The Mo(3)-S(3) bond length is 2.39 Å. The Mo(3)-S(5) bond length is 2.55 Å. The Mo(3)-S(7) bond length is 2.58 Å. The Mo(3)-S(9) bond length is 2.51 Å. In the fourth Mo site, Mo(4) is bonded to one S(10), one S(14), one S(2), one S(4), one S(6), and one S(8) atom to form distorted MoS6 octahedra that share corners with two equivalent Fe(2)S6 octahedra, corners with two equivalent Fe(3)S6 octahedra, corners with two equivalent Fe(4)S6 octahedra, edges with two equivalent Mo(2)S6 octahedra, edges with two equivalent Mo(6)S6 octahedra, edges with two equivalent Mo(8)S6 octahedra, and  a faceface with one Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. The Mo(4)-S(10) bond length is 2.51 Å. The Mo(4)-S(14) bond length is 2.41 Å. The Mo(4)-S(2) bond length is 2.37 Å. The Mo(4)-S(4) bond length is 2.39 Å. The Mo(4)-S(6) bond length is 2.55 Å. The Mo(4)-S(8) bond length is 2.58 Å. In the fifth Mo site, Mo(5) is bonded to one S(1), one S(11), one S(13), one S(15), one S(5), and one S(9) atom to form distorted MoS6 octahedra that share corners with two equivalent Fe(1)S6 octahedra, corners with two equivalent Fe(2)S6 octahedra, corners with two equivalent Fe(4)S6 octahedra, edges with two equivalent Mo(1)S6 octahedra, edges with two equivalent Mo(3)S6 octahedra, edges with two equivalent Mo(7)S6 octahedra, and  a faceface with one Fe(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 51-55°. The Mo(5)-S(1) bond length is 2.37 Å. The Mo(5)-S(11) bond length is 2.60 Å. The Mo(5)-S(13) bond length is 2.40 Å. The Mo(5)-S(15) bond length is 2.38 Å. The Mo(5)-S(5) bond length is 2.57 Å. The Mo(5)-S(9) bond length is 2.51 Å. In the sixth Mo site, Mo(6) is bonded to one S(10), one S(12), one S(14), one S(16), one S(2), and one S(6) atom to form distorted MoS6 octahedra that share corners with two equivalent Fe(1)S6 octahedra, corners with two equivalent Fe(2)S6 octahedra, corners with two equivalent Fe(3)S6 octahedra, edges with two equivalent Mo(2)S6 octahedra, edges with two equivalent Mo(4)S6 octahedra, edges with two equivalent Mo(8)S6 octahedra, and  a faceface with one Fe(4)S6 octahedra. The corner-sharing octahedral tilt angles range from 51-54°. The Mo(6)-S(10) bond length is 2.51 Å. The Mo(6)-S(12) bond length is 2.59 Å. The Mo(6)-S(14) bond length is 2.40 Å. The Mo(6)-S(16) bond length is 2.38 Å. The Mo(6)-S(2) bond length is 2.37 Å. The Mo(6)-S(6) bond length is 2.57 Å. In the seventh Mo site, Mo(7) is bonded to one S(11), one S(13), one S(15), one S(3), one S(7), and one S(9) atom to form distorted MoS6 octahedra that share corners with two equivalent Fe(2)S6 octahedra, corners with two equivalent Fe(3)S6 octahedra, corners with two equivalent Fe(4)S6 octahedra, edges with two equivalent Mo(1)S6 octahedra, edges with two equivalent Mo(3)S6 octahedra, edges with two equivalent Mo(5)S6 octahedra, and  a faceface with one Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 51-55°. The Mo(7)-S(11) bond length is 2.50 Å. The Mo(7)-S(13) bond length is 2.38 Å. The Mo(7)-S(15) bond length is 2.40 Å. The Mo(7)-S(3) bond length is 2.37 Å. The Mo(7)-S(7) bond length is 2.57 Å. The Mo(7)-S(9) bond length is 2.60 Å. In the eighth Mo site, Mo(8) is bonded to one S(10), one S(12), one S(14), one S(16), one S(4), and one S(8) atom to form distorted MoS6 octahedra that share corners with two equivalent Fe(1)S6 octahedra, corners with two equivalent Fe(3)S6 octahedra, corners with two equivalent Fe(4)S6 octahedra, edges with two equivalent Mo(2)S6 octahedra, edges with two equivalent Mo(4)S6 octahedra, edges with two equivalent Mo(6)S6 octahedra, and  a faceface with one Fe(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 51-55°. The Mo(8)-S(10) bond length is 2.60 Å. The Mo(8)-S(12) bond length is 2.51 Å. The Mo(8)-S(14) bond length is 2.38 Å. The Mo(8)-S(16) bond length is 2.40 Å. The Mo(8)-S(4) bond length is 2.37 Å. The Mo(8)-S(8) bond length is 2.56 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one S(10), one S(11), one S(13), one S(4), one S(6), and one S(7) atom to form FeS6 octahedra that share corners with two equivalent Mo(1)S6 octahedra, corners with two equivalent Mo(2)S6 octahedra, corners with two equivalent Mo(3)S6 octahedra, corners with two equivalent Mo(5)S6 octahedra, corners with two equivalent Mo(6)S6 octahedra, corners with two equivalent Mo(8)S6 octahedra, edges with two equivalent Fe(4)S6 octahedra,  a faceface with one Mo(4)S6 octahedra, and  a faceface with one Mo(7)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. The Fe(1)-S(10) bond length is 2.42 Å. The Fe(1)-S(11) bond length is 2.40 Å. The Fe(1)-S(13) bond length is 2.34 Å. The Fe(1)-S(4) bond length is 2.31 Å. The Fe(1)-S(6) bond length is 2.42 Å. The Fe(1)-S(7) bond length is 2.45 Å. In the second Fe site, Fe(2) is bonded to one S(12), one S(14), one S(3), one S(5), one S(8), and one S(9) atom to form FeS6 octahedra that share corners with two equivalent Mo(1)S6 octahedra, corners with two equivalent Mo(2)S6 octahedra, corners with two equivalent Mo(4)S6 octahedra, corners with two equivalent Mo(5)S6 octahedra, corners with two equivalent Mo(6)S6 octahedra, corners with two equivalent Mo(7)S6 octahedra, edges with two equivalent Fe(3)S6 octahedra,  a faceface with one Mo(3)S6 octahedra, and  a faceface with one Mo(8)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. The Fe(2)-S(12) bond length is 2.39 Å. The Fe(2)-S(14) bond length is 2.34 Å. The Fe(2)-S(3) bond length is 2.30 Å. The Fe(2)-S(5) bond length is 2.41 Å. The Fe(2)-S(8) bond length is 2.42 Å. The Fe(2)-S(9) bond length is 2.40 Å. In the third Fe site, Fe(3) is bonded to one S(12), one S(15), one S(2), one S(5), one S(8), and one S(9) atom to form FeS6 octahedra that share corners with two equivalent Mo(1)S6 octahedra, corners with two equivalent Mo(3)S6 octahedra, corners with two equivalent Mo(4)S6 octahedra, corners with two equivalent Mo(6)S6 octahedra, corners with two equivalent Mo(7)S6 octahedra, corners with two equivalent Mo(8)S6 octahedra, edges with two equivalent Fe(2)S6 octahedra,  a faceface with one Mo(2)S6 octahedra, and  a faceface with one Mo(5)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. The Fe(3)-S(12) bond length is 2.41 Å. The Fe(3)-S(15) bond length is 2.35 Å. The Fe(3)-S(2) bond length is 2.30 Å. The Fe(3)-S(5) bond length is 2.40 Å. The Fe(3)-S(8) bond length is 2.41 Å. The Fe(3)-S(9) bond length is 2.41 Å. In the fourth Fe site, Fe(4) is bonded to one S(1), one S(10), one S(11), one S(16), one S(6), and one S(7) atom to form FeS6 octahedra that share corners with two equivalent Mo(2)S6 octahedra, corners with two equivalent Mo(3)S6 octahedra, corners with two equivalent Mo(4)S6 octahedra, corners with two equivalent Mo(5)S6 octahedra, corners with two equivalent Mo(7)S6 octahedra, corners with two equivalent Mo(8)S6 octahedra, edges with two equivalent Fe(1)S6 octahedra,  a faceface with one Mo(1)S6 octahedra, and  a faceface with one Mo(6)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. The Fe(4)-S(1) bond length is 2.30 Å. The Fe(4)-S(10) bond length is 2.43 Å. The Fe(4)-S(11) bond length is 2.41 Å. The Fe(4)-S(16) bond length is 2.35 Å. The Fe(4)-S(6) bond length is 2.41 Å. The Fe(4)-S(7) bond length is 2.43 Å. There are sixteen inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(3), one Mo(5), and one Fe(4) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Mo(2), one Mo(4), one Mo(6), and one Fe(3) atom. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(3), one Mo(7), and one Fe(2) atom. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to one Mo(2), one Mo(4), one Mo(8), and one Fe(1) atom. In the fifth S site, S(5) is bonded in a 5-coordinate geometry to one Mo(1), one Mo(3), one Mo(5), one Fe(2), and one Fe(3) atom. In the sixth S site, S(6) is bonded in a 5-coordinate geometry to one Mo(2), one Mo(4), one Mo(6), one Fe(1), and one Fe(4) atom. In the seventh S site, S(7) is bonded in a 5-coordinate geometry to one Mo(1), one Mo(3), one Mo(7), one Fe(1), and one Fe(4) atom. In the eighth S site, S(8) is bonded in a 5-coordinate geometry to one Mo(2), one Mo(4), one Mo(8), one Fe(2), and one Fe(3) atom. In the ninth S site, S(9) is bonded in a 5-coordinate geometry to one Mo(3), one Mo(5), one Mo(7), one Fe(2), and one Fe(3) atom. In the tenth S site, S(10) is bonded in a 5-coordinate geometry to one Mo(4), one Mo(6), one Mo(8), one Fe(1), and one Fe(4) atom. In the eleventh S site, S(11) is bonded in a 5-coordinate geometry to one Mo(1), one Mo(5), one Mo(7), one Fe(1), and one Fe(4) atom. In the twelfth S site, S(12) is bonded in a 5-coordinate geometry to one Mo(2), one Mo(6), one Mo(8), one Fe(2), and one Fe(3) atom. In the thirteenth S site, S(13) is bonded in a distorted rectangular see-saw-like geometry to one Mo(3), one Mo(5), one Mo(7), and one Fe(1) atom. In the fourteenth S site, S(14) is bonded in a distorted rectangular see-saw-like geometry to one Mo(4), one Mo(6), one Mo(8), and one Fe(2) atom. In the fifteenth S site, S(15) is bonded in a distorted rectangular see-saw-like geometry to one Mo(1), one Mo(5), one Mo(7), and one Fe(3) atom. In the sixteenth S site, S(16) is bonded in a distorted rectangular see-saw-like geometry to one Mo(2), one Mo(6), one Mo(8), and one Fe(4) atom.