Fe7S8 crystallizes in the triclinic P1 space group. There are fourteen inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one S(1), one S(12), one S(14), one S(16), one S(3), and one S(5) atom to form a mixture of distorted face, corner, and edge-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. In the second Fe site, Fe(2) is bonded to one S(1), one S(14), one S(2), one S(3), one S(5), and one S(7) atom to form a mixture of distorted face, corner, and edge-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. In the third Fe site, Fe(3) is bonded to one S(1), one S(14), one S(15), one S(16), one S(2), and one S(3) atom to form a mixture of distorted face, corner, and edge-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. In the fourth Fe site, Fe(4) is bonded to one S(1), one S(2), one S(4), one S(5), one S(7), and one S(9) atom to form a mixture of distorted face, corner, and edge-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. In the fifth Fe site, Fe(5) is bonded to one S(1), one S(16), one S(2), one S(3), one S(4), and one S(5) atom to form a mixture of distorted face, corner, and edge-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. In the sixth Fe site, Fe(6) is bonded to one S(2), one S(3), one S(4), one S(5), one S(6), and one S(7) atom to form a mixture of distorted face, corner, and edge-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. In the seventh Fe site, Fe(7) is bonded to one S(11), one S(13), one S(4), one S(6), one S(8), and one S(9) atom to form a mixture of distorted face, corner, and edge-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. In the eighth Fe site, Fe(8) is bonded to one S(4), one S(5), one S(6), one S(7), one S(8), and one S(9) atom to form a mixture of face, corner, and edge-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles range from 49-54°. In the ninth Fe site, Fe(9) is bonded to one S(10), one S(11), one S(6), one S(7), one S(8), and one S(9) atom to form a mixture of distorted face, corner, and edge-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. In the tenth Fe site, Fe(10) is bonded to one S(10), one S(11), one S(13), one S(15), one S(6), and one S(8) atom to form a mixture of distorted face, corner, and edge-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. In the eleventh Fe site, Fe(11) is bonded to one S(10), one S(12), one S(13), one S(15), one S(16), and one S(8) atom to form a mixture of distorted face, corner, and edge-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. In the twelfth Fe site, Fe(12) is bonded to one S(10), one S(11), one S(12), one S(13), one S(8), and one S(9) atom to form a mixture of distorted face, corner, and edge-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. In the thirteenth Fe site, Fe(13) is bonded to one S(10), one S(12), one S(14), one S(15), one S(16), and one S(3) atom to form a mixture of face, corner, and edge-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. In the fourteenth Fe site, Fe(14) is bonded to one S(10), one S(11), one S(12), one S(13), one S(14), and one S(15) atom to form a mixture of distorted face, corner, and edge-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. There are sixteen inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Fe(1), one Fe(2), one Fe(3), one Fe(4), and one Fe(5) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Fe(2), one Fe(3), one Fe(4), one Fe(5), and one Fe(6) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to one Fe(1), one Fe(13), one Fe(2), one Fe(3), one Fe(5), and one Fe(6) atom. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Fe(4), one Fe(5), one Fe(6), one Fe(7), and one Fe(8) atom. In the fifth S site, S(5) is bonded in a 6-coordinate geometry to one Fe(1), one Fe(2), one Fe(4), one Fe(5), one Fe(6), and one Fe(8) atom. In the sixth S site, S(6) is bonded in a 5-coordinate geometry to one Fe(10), one Fe(6), one Fe(7), one Fe(8), and one Fe(9) atom. In the seventh S site, S(7) is bonded in a 5-coordinate geometry to one Fe(2), one Fe(4), one Fe(6), one Fe(8), and one Fe(9) atom. In the eighth S site, S(8) is bonded in a 6-coordinate geometry to one Fe(10), one Fe(11), one Fe(12), one Fe(7), one Fe(8), and one Fe(9) atom. In the ninth S site, S(9) is bonded in a 5-coordinate geometry to one Fe(12), one Fe(4), one Fe(7), one Fe(8), and one Fe(9) atom. In the tenth S site, S(10) is bonded in a 6-coordinate geometry to one Fe(10), one Fe(11), one Fe(12), one Fe(13), one Fe(14), and one Fe(9) atom. In the eleventh S site, S(11) is bonded in a 5-coordinate geometry to one Fe(10), one Fe(12), one Fe(14), one Fe(7), and one Fe(9) atom. In the twelfth S site, S(12) is bonded in a 5-coordinate geometry to one Fe(1), one Fe(11), one Fe(12), one Fe(13), and one Fe(14) atom. In the thirteenth S site, S(13) is bonded in a 5-coordinate geometry to one Fe(10), one Fe(11), one Fe(12), one Fe(14), and one Fe(7) atom. In the fourteenth S site, S(14) is bonded in a 5-coordinate geometry to one Fe(1), one Fe(13), one Fe(14), one Fe(2), and one Fe(3) atom. In the fifteenth S site, S(15) is bonded in a 5-coordinate geometry to one Fe(10), one Fe(11), one Fe(13), one Fe(14), and one Fe(3) atom. In the sixteenth S site, S(16) is bonded in a 5-coordinate geometry to one Fe(1), one Fe(11), one Fe(13), one Fe(3), and one Fe(5) atom.
Fe7S8 crystallizes in the triclinic P1 space group. There are fourteen inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one S(1), one S(12), one S(14), one S(16), one S(3), and one S(5) atom to form a mixture of distorted face, corner, and edge-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. The Fe(1)-S(1) bond length is 2.20 Å. The Fe(1)-S(12) bond length is 2.20 Å. The Fe(1)-S(14) bond length is 2.18 Å. The Fe(1)-S(16) bond length is 2.51 Å. The Fe(1)-S(3) bond length is 2.36 Å. The Fe(1)-S(5) bond length is 2.30 Å. In the second Fe site, Fe(2) is bonded to one S(1), one S(14), one S(2), one S(3), one S(5), and one S(7) atom to form a mixture of distorted face, corner, and edge-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. The Fe(2)-S(1) bond length is 2.25 Å. The Fe(2)-S(14) bond length is 2.39 Å. The Fe(2)-S(2) bond length is 2.23 Å. The Fe(2)-S(3) bond length is 2.44 Å. The Fe(2)-S(5) bond length is 2.36 Å. The Fe(2)-S(7) bond length is 2.19 Å. In the third Fe site, Fe(3) is bonded to one S(1), one S(14), one S(15), one S(16), one S(2), and one S(3) atom to form a mixture of distorted face, corner, and edge-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. The Fe(3)-S(1) bond length is 2.34 Å. The Fe(3)-S(14) bond length is 2.16 Å. The Fe(3)-S(15) bond length is 2.31 Å. The Fe(3)-S(16) bond length is 2.28 Å. The Fe(3)-S(2) bond length is 2.44 Å. The Fe(3)-S(3) bond length is 2.55 Å. In the fourth Fe site, Fe(4) is bonded to one S(1), one S(2), one S(4), one S(5), one S(7), and one S(9) atom to form a mixture of distorted face, corner, and edge-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. The Fe(4)-S(1) bond length is 2.47 Å. The Fe(4)-S(2) bond length is 2.36 Å. The Fe(4)-S(4) bond length is 2.17 Å. The Fe(4)-S(5) bond length is 2.55 Å. The Fe(4)-S(7) bond length is 2.28 Å. The Fe(4)-S(9) bond length is 2.30 Å. In the fifth Fe site, Fe(5) is bonded to one S(1), one S(16), one S(2), one S(3), one S(4), and one S(5) atom to form a mixture of distorted face, corner, and edge-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. The Fe(5)-S(1) bond length is 2.25 Å. The Fe(5)-S(16) bond length is 2.19 Å. The Fe(5)-S(2) bond length is 2.25 Å. The Fe(5)-S(3) bond length is 2.37 Å. The Fe(5)-S(4) bond length is 2.40 Å. The Fe(5)-S(5) bond length is 2.44 Å. In the sixth Fe site, Fe(6) is bonded to one S(2), one S(3), one S(4), one S(5), one S(6), and one S(7) atom to form a mixture of distorted face, corner, and edge-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. The Fe(6)-S(2) bond length is 2.20 Å. The Fe(6)-S(3) bond length is 2.29 Å. The Fe(6)-S(4) bond length is 2.18 Å. The Fe(6)-S(5) bond length is 2.36 Å. The Fe(6)-S(6) bond length is 2.20 Å. The Fe(6)-S(7) bond length is 2.51 Å. In the seventh Fe site, Fe(7) is bonded to one S(11), one S(13), one S(4), one S(6), one S(8), and one S(9) atom to form a mixture of distorted face, corner, and edge-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. The Fe(7)-S(11) bond length is 2.35 Å. The Fe(7)-S(13) bond length is 2.47 Å. The Fe(7)-S(4) bond length is 2.31 Å. The Fe(7)-S(6) bond length is 2.29 Å. The Fe(7)-S(8) bond length is 2.55 Å. The Fe(7)-S(9) bond length is 2.18 Å. In the eighth Fe site, Fe(8) is bonded to one S(4), one S(5), one S(6), one S(7), one S(8), and one S(9) atom to form a mixture of face, corner, and edge-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles range from 49-54°. The Fe(8)-S(4) bond length is 2.25 Å. The Fe(8)-S(5) bond length is 2.32 Å. The Fe(8)-S(6) bond length is 2.24 Å. The Fe(8)-S(7) bond length is 2.24 Å. The Fe(8)-S(8) bond length is 2.32 Å. The Fe(8)-S(9) bond length is 2.25 Å. In the ninth Fe site, Fe(9) is bonded to one S(10), one S(11), one S(6), one S(7), one S(8), and one S(9) atom to form a mixture of distorted face, corner, and edge-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. The Fe(9)-S(10) bond length is 2.29 Å. The Fe(9)-S(11) bond length is 2.20 Å. The Fe(9)-S(6) bond length is 2.50 Å. The Fe(9)-S(7) bond length is 2.20 Å. The Fe(9)-S(8) bond length is 2.35 Å. The Fe(9)-S(9) bond length is 2.18 Å. In the tenth Fe site, Fe(10) is bonded to one S(10), one S(11), one S(13), one S(15), one S(6), and one S(8) atom to form a mixture of distorted face, corner, and edge-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. The Fe(10)-S(10) bond length is 2.44 Å. The Fe(10)-S(11) bond length is 2.24 Å. The Fe(10)-S(13) bond length is 2.25 Å. The Fe(10)-S(15) bond length is 2.41 Å. The Fe(10)-S(6) bond length is 2.19 Å. The Fe(10)-S(8) bond length is 2.37 Å. In the eleventh Fe site, Fe(11) is bonded to one S(10), one S(12), one S(13), one S(15), one S(16), and one S(8) atom to form a mixture of distorted face, corner, and edge-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. The Fe(11)-S(10) bond length is 2.36 Å. The Fe(11)-S(12) bond length is 2.50 Å. The Fe(11)-S(13) bond length is 2.20 Å. The Fe(11)-S(15) bond length is 2.18 Å. The Fe(11)-S(16) bond length is 2.20 Å. The Fe(11)-S(8) bond length is 2.30 Å. In the twelfth Fe site, Fe(12) is bonded to one S(10), one S(11), one S(12), one S(13), one S(8), and one S(9) atom to form a mixture of distorted face, corner, and edge-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. The Fe(12)-S(10) bond length is 2.38 Å. The Fe(12)-S(11) bond length is 2.25 Å. The Fe(12)-S(12) bond length is 2.19 Å. The Fe(12)-S(13) bond length is 2.25 Å. The Fe(12)-S(8) bond length is 2.44 Å. The Fe(12)-S(9) bond length is 2.41 Å. In the thirteenth Fe site, Fe(13) is bonded to one S(10), one S(12), one S(14), one S(15), one S(16), and one S(3) atom to form a mixture of face, corner, and edge-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. The Fe(13)-S(10) bond length is 2.32 Å. The Fe(13)-S(12) bond length is 2.24 Å. The Fe(13)-S(14) bond length is 2.26 Å. The Fe(13)-S(15) bond length is 2.25 Å. The Fe(13)-S(16) bond length is 2.24 Å. The Fe(13)-S(3) bond length is 2.32 Å. In the fourteenth Fe site, Fe(14) is bonded to one S(10), one S(11), one S(12), one S(13), one S(14), and one S(15) atom to form a mixture of distorted face, corner, and edge-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. The Fe(14)-S(10) bond length is 2.56 Å. The Fe(14)-S(11) bond length is 2.46 Å. The Fe(14)-S(12) bond length is 2.29 Å. The Fe(14)-S(13) bond length is 2.35 Å. The Fe(14)-S(14) bond length is 2.32 Å. The Fe(14)-S(15) bond length is 2.17 Å. There are sixteen inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Fe(1), one Fe(2), one Fe(3), one Fe(4), and one Fe(5) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Fe(2), one Fe(3), one Fe(4), one Fe(5), and one Fe(6) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to one Fe(1), one Fe(13), one Fe(2), one Fe(3), one Fe(5), and one Fe(6) atom. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Fe(4), one Fe(5), one Fe(6), one Fe(7), and one Fe(8) atom. In the fifth S site, S(5) is bonded in a 6-coordinate geometry to one Fe(1), one Fe(2), one Fe(4), one Fe(5), one Fe(6), and one Fe(8) atom. In the sixth S site, S(6) is bonded in a 5-coordinate geometry to one Fe(10), one Fe(6), one Fe(7), one Fe(8), and one Fe(9) atom. In the seventh S site, S(7) is bonded in a 5-coordinate geometry to one Fe(2), one Fe(4), one Fe(6), one Fe(8), and one Fe(9) atom. In the eighth S site, S(8) is bonded in a 6-coordinate geometry to one Fe(10), one Fe(11), one Fe(12), one Fe(7), one Fe(8), and one Fe(9) atom. In the ninth S site, S(9) is bonded in a 5-coordinate geometry to one Fe(12), one Fe(4), one Fe(7), one Fe(8), and one Fe(9) atom. In the tenth S site, S(10) is bonded in a 6-coordinate geometry to one Fe(10), one Fe(11), one Fe(12), one Fe(13), one Fe(14), and one Fe(9) atom. In the eleventh S site, S(11) is bonded in a 5-coordinate geometry to one Fe(10), one Fe(12), one Fe(14), one Fe(7), and one Fe(9) atom. In the twelfth S site, S(12) is bonded in a 5-coordinate geometry to one Fe(1), one Fe(11), one Fe(12), one Fe(13), and one Fe(14) atom. In the thirteenth S site, S(13) is bonded in a 5-coordinate geometry to one Fe(10), one Fe(11), one Fe(12), one Fe(14), and one Fe(7) atom. In the fourteenth S site, S(14) is bonded in a 5-coordinate geometry to one Fe(1), one Fe(13), one Fe(14), one Fe(2), and one Fe(3) atom. In the fifteenth S site, S(15) is bonded in a 5-coordinate geometry to one Fe(10), one Fe(11), one Fe(13), one Fe(14), and one Fe(3) atom. In the sixteenth S site, S(16) is bonded in a 5-coordinate geometry to one Fe(1), one Fe(11), one Fe(13), one Fe(3), and one Fe(5) atom.