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FeS is lead oxide structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one FeS sheet oriented in the (0, 0, 1) direction. Fe2+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. All Fe–S bond lengths are 2.17 Å. S2- is bonded in a 4-coordinate geometry to four equivalent Fe2+ atoms.
Fe7S8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Fe+2.29+ sites. In the first Fe+2.29+ site, Fe+2.29+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Fe–S bond distances ranging from 2.10–2.29 Å. In the second Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Fe–S bond distances ranging from 2.18–2.38 Å. In the third Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Fe–S bond distances ranging from 2.19–2.46 Å. In the fourth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of distorted face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Fe–S bond distances ranging from 2.16–2.39 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms.
Fe7S8 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. there are five inequivalent Fe+2.29+ sites. In the first Fe+2.29+ site, Fe+2.29+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Fe–S bond distances ranging from 2.10–2.31 Å. In the second Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Fe–S bond distances ranging from 2.18–2.37 Å. In the third Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of Fe–S bond distances ranging from 2.19–2.40 Å. In the fourth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Fe–S bond distances ranging from 2.20–2.41 Å. In the fifth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of Fe–S bond distances ranging from 2.24–2.49 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms.
FeS2 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of one FeS2 sheet oriented in the (0, 0, 1) direction. Fe3+ is bonded to six S+1.50- atoms to form a mixture of distorted edge and corner-sharing FeS6 pentagonal pyramids. There are a spread of Fe–S bond distances ranging from 2.33–2.42 Å. There are two inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a 4-coordinate geometry to three equivalent Fe3+ atoms. In the second S+1.50- site, S+1.50- is bonded in a 4-coordinate geometry to three equivalent Fe3+ atoms.
FeS is Modderite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 39–56°. There are a spread of Fe–S bond distances ranging from 2.27–2.50 Å. In the second Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 38–57°. There are a spread of Fe–S bond distances ranging from 2.27–2.53 Å. In the third Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 38–57°. There are a spread of Fe–S bond distances ranging from 2.25–2.42 Å. In the fourth Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of Fe–S bond distances ranging from 2.28–2.51 Å. In the fifth Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 39–56°. There are a spread of Fe–S bond distances ranging from 2.28–2.51 Å. In the sixth Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 38–57°. There are a spread of Fe–S bond distances ranging from 2.25–2.43 Å. In the seventh Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 38–57°. There are a spread of Fe–S bond distances ranging from 2.27–2.53 Å. In the eighth Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 39–56°. There are a spread of Fe–S bond distances ranging from 2.27–2.51 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms.
Fe7S8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Fe+2.29+ sites. In the first Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Fe–S bond distances ranging from 2.18–2.51 Å. In the second Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–S bond distances ranging from 2.19–2.44 Å. In the third Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of distorted face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–S bond distances ranging from 2.16–2.55 Å. In the fourth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of distorted face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–S bond distances ranging from 2.17–2.55 Å. In the fifth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–S bond distances ranging from 2.19–2.44 Å. In the sixth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–S bond distances ranging from 2.18–2.51 Å. In the seventh Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of distorted face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–S bond distances ranging from 2.18–2.55 Å. In the eighth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Fe–S bond distances ranging from 2.24–2.32 Å. In the ninth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–S bond distances ranging from 2.18–2.50 Å. In the tenth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–S bond distances ranging from 2.19–2.44 Å. In the eleventh Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–S bond distances ranging from 2.18–2.50 Å. In the twelfth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–S bond distances ranging from 2.19–2.44 Å. In the thirteenth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Fe–S bond distances ranging from 2.24–2.32 Å. In the fourteenth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of distorted face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–S bond distances ranging from 2.17–2.56 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six Fe+2.29+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe+2.29+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe+2.29+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe+2.29+ atoms. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the thirteenth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the fifteenth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the sixteenth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms.
Fe3S4 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Fe3S4 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are three shorter (2.25 Å) and three longer (2.38 Å) Fe–S bond lengths. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six equivalent S2- atoms to form a mixture of edge, face, and corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Fe–S bond lengths are 2.27 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Fe+2.67+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Fe+2.67+ atoms.
FeS is Molybdenum Carbide MAX Phase-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six equivalent S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Fe–S bond lengths are 2.39 Å. In the second Fe2+ site, Fe2+ is bonded to six equivalent S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Fe–S bond lengths are 2.30 Å. S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms.
FeS2 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of one FeS2 sheet oriented in the (0, 0, 1) direction. Fe3+ is bonded to six S+1.50- atoms to form a mixture of distorted corner and edge-sharing FeS6 pentagonal pyramids. There are a spread of Fe–S bond distances ranging from 2.32–2.43 Å. There are two inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a 4-coordinate geometry to three equivalent Fe3+ and one S+1.50- atom. The S–S bond length is 2.20 Å. In the second S+1.50- site, S+1.50- is bonded in a 4-coordinate geometry to three equivalent Fe3+ and one S+1.50- atom.
Fe3S4 is Hausmannite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six equivalent FeS4 tetrahedra and edges with six FeS6 octahedra. There are four shorter (2.33 Å) and two longer (2.34 Å) Fe–S bond lengths. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with six equivalent FeS4 tetrahedra and edges with six equivalent FeS6 octahedra. All Fe–S bond lengths are 2.29 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to four S2- atoms to form corner-sharing FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are one shorter (2.15 Å) and three longer (2.17 Å) Fe–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Fe+2.67+ atoms to form a mixture of distorted corner and edge-sharing SFe4 trigonal pyramids. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Fe+2.67+ atoms.
Fe3S4 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Fe3S4 sheets oriented in the (1, 0, 0) direction. there are three inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Fe–S bond distances ranging from 2.17–2.34 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six S2- atoms to form a mixture of distorted edge, corner, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Fe–S bond distances ranging from 2.20–2.42 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Fe–S bond distances ranging from 2.21–2.35 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Fe+2.67+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Fe+2.67+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six Fe+2.67+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe+2.67+ atoms.
Fe4S5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Fe4S5 sheet oriented in the (0, 0, 1) direction. there are eight inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.13–2.19 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.13–2.18 Å. In the third Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.12–2.19 Å. In the fourth Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.12–2.17 Å. In the fifth Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.13–2.19 Å. In the sixth Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.13–2.18 Å. In the seventh Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.12–2.19 Å. In the eighth Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.12–2.17 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Fe+2.50+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Fe+2.50+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Fe+2.50+ atoms. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Fe+2.50+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four Fe+2.50+ atoms. In the sixth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Fe+2.50+ atoms. In the seventh S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Fe+2.50+ atoms. In the eighth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Fe+2.50+ atoms. In the ninth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Fe+2.50+ atoms. In the tenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Fe+2.50+ atoms.
Fe4S5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Fe4S5 sheet oriented in the (0, 0, 1) direction. there are eight inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.13–2.18 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.13–2.18 Å. In the third Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.12–2.18 Å. In the fourth Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.13–2.18 Å. In the fifth Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.13–2.18 Å. In the sixth Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.13–2.18 Å. In the seventh Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.12–2.19 Å. In the eighth Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.13–2.18 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Fe+2.50+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Fe+2.50+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Fe+2.50+ atoms. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Fe+2.50+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four Fe+2.50+ atoms. In the sixth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Fe+2.50+ atoms. In the seventh S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Fe+2.50+ atoms. In the eighth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Fe+2.50+ atoms. In the ninth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Fe+2.50+ atoms. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to four Fe+2.50+ atoms.
Fe7S8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Fe+2.29+ sites. In the first Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of Fe–S bond distances ranging from 2.17–2.72 Å. In the second Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Fe–S bond distances ranging from 2.17–2.51 Å. In the third Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of Fe–S bond distances ranging from 2.18–2.66 Å. In the fourth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Fe–S bond distances ranging from 2.20–2.61 Å. In the fifth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Fe–S bond distances ranging from 2.16–2.53 Å. In the sixth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Fe–S bond distances ranging from 2.18–2.66 Å. In the seventh Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Fe–S bond distances ranging from 2.19–2.62 Å. In the eighth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Fe–S bond distances ranging from 2.22–2.33 Å. In the ninth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Fe–S bond distances ranging from 2.18–2.67 Å. In the tenth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Fe–S bond distances ranging from 2.17–2.54 Å. In the eleventh Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Fe–S bond distances ranging from 2.19–2.62 Å. In the twelfth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Fe–S bond distances ranging from 2.18–2.55 Å. In the thirteenth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Fe–S bond distances ranging from 2.22–2.32 Å. In the fourteenth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Fe–S bond distances ranging from 2.19–2.61 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Fe+2.29+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe+2.29+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to six Fe+2.29+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the ninth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe+2.29+ atoms. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the thirteenth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the fifteenth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the sixteenth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms.
FeS2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent S+1.50- atoms to form corner-sharing FeS4 tetrahedra. All Fe–S bond lengths are 2.08 Å. S+1.50- is bonded in a bent 120 degrees geometry to two equivalent Fe3+ atoms.
FeS2 is trigonal omega-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six S+1.50- atoms to form edge-sharing FeS6 octahedra. All Fe–S bond lengths are 2.27 Å. In the second Fe3+ site, Fe3+ is bonded to six S+1.50- atoms to form edge-sharing FeS6 octahedra. There are four shorter (2.27 Å) and two longer (2.28 Å) Fe–S bond lengths. In the third Fe3+ site, Fe3+ is bonded to six S+1.50- atoms to form edge-sharing FeS6 octahedra. There are four shorter (2.27 Å) and two longer (2.28 Å) Fe–S bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to six S+1.50- atoms to form edge-sharing FeS6 octahedra. There are two shorter (2.27 Å) and four longer (2.28 Å) Fe–S bond lengths. There are four inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a distorted T-shaped geometry to three Fe3+ atoms. In the second S+1.50- site, S+1.50- is bonded in a distorted T-shaped geometry to three Fe3+ atoms. In the third S+1.50- site, S+1.50- is bonded in a distorted T-shaped geometry to three Fe3+ atoms. In the fourth S+1.50- site, S+1.50- is bonded in a distorted T-shaped geometry to three Fe3+ atoms.
Fe11S12 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are eleven inequivalent Fe+2.18+ sites. In the first Fe+2.18+ site, Fe+2.18+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Fe–S bond distances ranging from 2.23–2.43 Å. In the second Fe+2.18+ site, Fe+2.18+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of Fe–S bond distances ranging from 2.18–2.39 Å. In the third Fe+2.18+ site, Fe+2.18+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Fe–S bond distances ranging from 2.23–2.62 Å. In the fourth Fe+2.18+ site, Fe+2.18+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Fe–S bond distances ranging from 2.19–2.44 Å. In the fifth Fe+2.18+ site, Fe+2.18+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of Fe–S bond distances ranging from 2.20–2.39 Å. In the sixth Fe+2.18+ site, Fe+2.18+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Fe–S bond distances ranging from 2.19–2.66 Å. In the seventh Fe+2.18+ site, Fe+2.18+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Fe–S bond distances ranging from 2.11–2.29 Å. In the eighth Fe+2.18+ site, Fe+2.18+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Fe–S bond distances ranging from 2.12–2.29 Å. In the ninth Fe+2.18+ site, Fe+2.18+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Fe–S bond distances ranging from 2.21–2.47 Å. In the tenth Fe+2.18+ site, Fe+2.18+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Fe–S bond distances ranging from 2.20–2.45 Å. In the eleventh Fe+2.18+ site, Fe+2.18+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Fe–S bond distances ranging from 2.19–2.69 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.18+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Fe+2.18+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.18+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.18+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe+2.18+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.18+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.18+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.18+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to six Fe+2.18+ atoms. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe+2.18+ atoms. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.18+ atoms. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.18+ atoms.