Fe7S8 crystallizes in the triclinic P1 space group. There are fourteen inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one S(11), one S(13), one S(15), one S(16), one S(2), and one S(4) atom. In the second Fe site, Fe(2) is bonded to one S(1), one S(13), one S(16), one S(2), one S(4), and one S(6) atom to form a mixture of distorted edge and corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles range from 47-57°. In the third Fe site, Fe(3) is bonded in a 6-coordinate geometry to one S(1), one S(13), one S(14), one S(15), one S(16), and one S(2) atom. In the fourth Fe site, Fe(4) is bonded to one S(1), one S(16), one S(3), one S(4), one S(6), and one S(8) atom to form a mixture of distorted edge, face, and corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles range from 44-57°. In the fifth Fe site, Fe(5) is bonded to one S(1), one S(15), one S(16), one S(2), one S(3), and one S(4) atom to form a mixture of distorted edge, face, and corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles range from 44-56°. In the sixth Fe site, Fe(6) is bonded in a 6-coordinate geometry to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom. In the seventh Fe site, Fe(7) is bonded in a 6-coordinate geometry to one S(10), one S(12), one S(3), one S(5), one S(7), and one S(8) atom. In the eighth Fe site, Fe(8) is bonded to one S(3), one S(4), one S(5), one S(6), one S(7), and one S(8) atom to form a mixture of edge, face, and corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. In the ninth Fe site, Fe(9) is bonded in a 6-coordinate geometry to one S(10), one S(5), one S(6), one S(7), one S(8), and one S(9) atom. In the tenth Fe site, Fe(10) is bonded to one S(10), one S(12), one S(14), one S(5), one S(7), and one S(9) atom to form a mixture of distorted edge, face, and corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles range from 43-55°. In the eleventh Fe site, Fe(11) is bonded to one S(11), one S(12), one S(14), one S(15), one S(7), and one S(9) atom to form a mixture of distorted edge, face, and corner-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(7), one S(8), and one S(9) atom to form a mixture of distorted edge, face, and corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles range from 48-57°. In the thirteenth Fe site, Fe(13) is bonded to one S(11), one S(13), one S(14), one S(15), one S(2), and one S(9) atom to form a mixture of edge, face, and corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles range from 48-56°. 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(9) atom to form a mixture of distorted edge, face, and corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles range from 43-57°. There are sixteen inequivalent S sites. In the first S site, S(1) 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 second S site, S(2) 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 third S site, S(3) 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 fourth S site, S(4) 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 fifth S site, S(5) 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 sixth S site, S(6) 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 seventh S site, S(7) 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 eighth S site, S(8) 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 ninth S site, S(9) 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 tenth S site, S(10) 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 eleventh S site, S(11) 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 twelfth S site, S(12) 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 thirteenth S site, S(13) 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 fourteenth S site, S(14) 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 fifteenth S site, S(15) 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. In the sixteenth S site, S(16) 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.
Fe7S8 crystallizes in the triclinic P1 space group. There are fourteen inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one S(11), one S(13), one S(15), one S(16), one S(2), and one S(4) atom. The Fe(1)-S(11) bond length is 2.22 Å. The Fe(1)-S(13) bond length is 2.22 Å. The Fe(1)-S(15) bond length is 2.72 Å. The Fe(1)-S(16) bond length is 2.17 Å. The Fe(1)-S(2) bond length is 2.30 Å. The Fe(1)-S(4) bond length is 2.26 Å. In the second Fe site, Fe(2) is bonded to one S(1), one S(13), one S(16), one S(2), one S(4), and one S(6) atom to form a mixture of distorted edge and corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles range from 47-57°. The Fe(2)-S(1) bond length is 2.24 Å. The Fe(2)-S(13) bond length is 2.44 Å. The Fe(2)-S(16) bond length is 2.24 Å. The Fe(2)-S(2) bond length is 2.51 Å. The Fe(2)-S(4) bond length is 2.41 Å. The Fe(2)-S(6) bond length is 2.17 Å. In the third Fe site, Fe(3) is bonded in a 6-coordinate geometry to one S(1), one S(13), one S(14), one S(15), one S(16), and one S(2) atom. The Fe(3)-S(1) bond length is 2.47 Å. The Fe(3)-S(13) bond length is 2.18 Å. The Fe(3)-S(14) bond length is 2.34 Å. The Fe(3)-S(15) bond length is 2.25 Å. The Fe(3)-S(16) bond length is 2.33 Å. The Fe(3)-S(2) bond length is 2.66 Å. In the fourth Fe site, Fe(4) is bonded to one S(1), one S(16), one S(3), one S(4), one S(6), and one S(8) atom to form a mixture of distorted edge, face, and corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles range from 44-57°. The Fe(4)-S(1) bond length is 2.34 Å. The Fe(4)-S(16) bond length is 2.49 Å. The Fe(4)-S(3) bond length is 2.20 Å. The Fe(4)-S(4) bond length is 2.61 Å. The Fe(4)-S(6) bond length is 2.26 Å. The Fe(4)-S(8) bond length is 2.35 Å. In the fifth Fe site, Fe(5) is bonded to one S(1), one S(15), one S(16), one S(2), one S(3), and one S(4) atom to form a mixture of distorted edge, face, and corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles range from 44-56°. The Fe(5)-S(1) bond length is 2.25 Å. The Fe(5)-S(15) bond length is 2.16 Å. The Fe(5)-S(16) bond length is 2.22 Å. The Fe(5)-S(2) bond length is 2.40 Å. The Fe(5)-S(3) bond length is 2.44 Å. The Fe(5)-S(4) bond length is 2.53 Å. In the sixth Fe site, Fe(6) is bonded in a 6-coordinate geometry to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom. The Fe(6)-S(1) bond length is 2.18 Å. The Fe(6)-S(2) bond length is 2.26 Å. The Fe(6)-S(3) bond length is 2.21 Å. The Fe(6)-S(4) bond length is 2.31 Å. The Fe(6)-S(5) bond length is 2.22 Å. The Fe(6)-S(6) bond length is 2.66 Å. In the seventh Fe site, Fe(7) is bonded in a 6-coordinate geometry to one S(10), one S(12), one S(3), one S(5), one S(7), and one S(8) atom. The Fe(7)-S(10) bond length is 2.33 Å. The Fe(7)-S(12) bond length is 2.53 Å. The Fe(7)-S(3) bond length is 2.31 Å. The Fe(7)-S(5) bond length is 2.27 Å. The Fe(7)-S(7) bond length is 2.62 Å. The Fe(7)-S(8) bond length is 2.19 Å. In the eighth Fe site, Fe(8) is bonded to one S(3), one S(4), one S(5), one S(6), one S(7), and one S(8) atom to form a mixture of edge, face, and corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. The Fe(8)-S(3) bond length is 2.27 Å. The Fe(8)-S(4) bond length is 2.31 Å. The Fe(8)-S(5) bond length is 2.22 Å. The Fe(8)-S(6) bond length is 2.22 Å. The Fe(8)-S(7) bond length is 2.33 Å. The Fe(8)-S(8) bond length is 2.26 Å. In the ninth Fe site, Fe(9) is bonded in a 6-coordinate geometry to one S(10), one S(5), one S(6), one S(7), one S(8), and one S(9) atom. The Fe(9)-S(10) bond length is 2.18 Å. The Fe(9)-S(5) bond length is 2.67 Å. The Fe(9)-S(6) bond length is 2.21 Å. The Fe(9)-S(7) bond length is 2.31 Å. The Fe(9)-S(8) bond length is 2.21 Å. The Fe(9)-S(9) bond length is 2.26 Å. In the tenth Fe site, Fe(10) is bonded to one S(10), one S(12), one S(14), one S(5), one S(7), and one S(9) atom to form a mixture of distorted edge, face, and corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles range from 43-55°. The Fe(10)-S(10) bond length is 2.22 Å. The Fe(10)-S(12) bond length is 2.23 Å. The Fe(10)-S(14) bond length is 2.45 Å. The Fe(10)-S(5) bond length is 2.17 Å. The Fe(10)-S(7) bond length is 2.40 Å. The Fe(10)-S(9) bond length is 2.54 Å. In the eleventh Fe site, Fe(11) is bonded to one S(11), one S(12), one S(14), one S(15), one S(7), and one S(9) atom to form a mixture of distorted edge, face, and corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. The Fe(11)-S(11) bond length is 2.62 Å. The Fe(11)-S(12) bond length is 2.19 Å. The Fe(11)-S(14) bond length is 2.21 Å. The Fe(11)-S(15) bond length is 2.20 Å. The Fe(11)-S(7) bond length is 2.27 Å. The Fe(11)-S(9) bond length is 2.32 Å. In the twelfth Fe site, Fe(12) is bonded to one S(10), one S(11), one S(12), one S(7), one S(8), and one S(9) atom to form a mixture of distorted edge, face, and corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles range from 48-57°. The Fe(12)-S(10) bond length is 2.23 Å. The Fe(12)-S(11) bond length is 2.18 Å. The Fe(12)-S(12) bond length is 2.23 Å. The Fe(12)-S(7) bond length is 2.55 Å. The Fe(12)-S(8) bond length is 2.43 Å. The Fe(12)-S(9) bond length is 2.41 Å. In the thirteenth Fe site, Fe(13) is bonded to one S(11), one S(13), one S(14), one S(15), one S(2), and one S(9) atom to form a mixture of edge, face, and corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles range from 48-56°. The Fe(13)-S(11) bond length is 2.23 Å. The Fe(13)-S(13) bond length is 2.26 Å. The Fe(13)-S(14) bond length is 2.26 Å. The Fe(13)-S(15) bond length is 2.22 Å. The Fe(13)-S(2) bond length is 2.32 Å. The Fe(13)-S(9) 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(9) atom to form a mixture of distorted edge, face, and corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles range from 43-57°. The Fe(14)-S(10) bond length is 2.51 Å. The Fe(14)-S(11) bond length is 2.29 Å. The Fe(14)-S(12) bond length is 2.34 Å. The Fe(14)-S(13) bond length is 2.32 Å. The Fe(14)-S(14) bond length is 2.19 Å. The Fe(14)-S(9) bond length is 2.61 Å. There are sixteen inequivalent S sites. In the first S site, S(1) 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 second S site, S(2) 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 third S site, S(3) 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 fourth S site, S(4) 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 fifth S site, S(5) 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 sixth S site, S(6) 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 seventh S site, S(7) 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 eighth S site, S(8) 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 ninth S site, S(9) 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 tenth S site, S(10) 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 eleventh S site, S(11) 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 twelfth S site, S(12) 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 thirteenth S site, S(13) 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 fourteenth S site, S(14) 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 fifteenth S site, S(15) 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. In the sixteenth S site, S(16) 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.