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DOE OSTI2020

Materials Data on Fe3S4 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3S4 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe4S5 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe4S5 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe7S8 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2S by Materials Project

FeFeS crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are fourteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted bent 150 degrees geometry to two S atoms. There are one shorter (2.14 Å) and one longer (2.18 Å) Fe–S bond lengths. In the second Fe site, Fe is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Fe–S bond distances ranging from 2.21–2.42 Å. In the third Fe site, Fe is bonded in a 3-coordinate geometry to three S atoms. There are one shorter (2.24 Å) and two longer (2.32 Å) Fe–S bond lengths. In the fourth Fe site, Fe is bonded in a 1-coordinate geometry to three S atoms. There are one shorter (2.22 Å) and two longer (2.56 Å) Fe–S bond lengths. In the fifth Fe site, Fe is bonded in a 3-coordinate geometry to three S atoms. There are one shorter (2.18 Å) and two longer (2.19 Å) Fe–S bond lengths. In the sixth Fe site, Fe is bonded in a 3-coordinate geometry to three S atoms. There are one shorter (2.18 Å) and two longer (2.23 Å) Fe–S bond lengths. In the seventh Fe site, Fe is bonded in a 3-coordinate geometry to three S atoms. There are two shorter (2.19 Å) and one longer (2.20 Å) Fe–S bond lengths. In the eighth Fe site, Fe is bonded in a 3-coordinate geometry to three S atoms. There are two shorter (2.21 Å) and one longer (2.22 Å) Fe–S bond lengths. In the ninth Fe site, Fe is bonded in a 3-coordinate geometry to three S atoms. There are one shorter (2.26 Å) and two longer (2.27 Å) Fe–S bond lengths. In the tenth Fe site, Fe is bonded in a 3-coordinate geometry to three S atoms. All Fe–S bond lengths are 2.25 Å. In the eleventh Fe site, Fe is bonded in a 3-coordinate geometry to three S atoms. There are two shorter (2.21 Å) and one longer (2.26 Å) Fe–S bond lengths. In the twelfth Fe site, Fe is bonded in a 3-coordinate geometry to three S atoms. There are two shorter (2.28 Å) and one longer (2.31 Å) Fe–S bond lengths. In the thirteenth Fe site, Fe is bonded in a rectangular see-saw-like geometry to four S atoms. There are two shorter (2.21 Å) and two longer (2.35 Å) Fe–S bond lengths. In the fourteenth Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to three S atoms. There are two shorter (2.18 Å) and one longer (2.20 Å) Fe–S bond lengths. There are seven inequivalent S sites. In the first S site, S is bonded to six Fe atoms to form distorted edge-sharing SFe6 pentagonal pyramids. In the second S site, S is bonded in a 6-coordinate geometry to six Fe atoms. In the third S site, S is bonded to six Fe atoms to form distorted edge-sharing SFe6 pentagonal pyramids. In the fourth S site, S is bonded to six Fe atoms to form distorted edge-sharing SFe6 pentagonal pyramids. In the fifth S site, S is bonded to six Fe atoms to form distorted edge-sharing SFe6 pentagonal pyramids. In the sixth S site, S is bonded to six Fe atoms to form distorted edge-sharing SFe6 pentagonal pyramids. In the seventh S site, S is bonded in a 7-coordinate geometry to seven Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeS2 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeS2 by Materials Project

FeS2 is trigonal omega-like structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent S+1.50- atoms to form edge-sharing FeS6 octahedra. All Fe–S bond lengths are 2.28 Å. S+1.50- is bonded in a distorted T-shaped geometry to three equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeS2 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe11S12 by Materials Project

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.

36 MATERIALS SCIENCE↗