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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K9Fe2S7 by Materials Project

K9Fe2S7 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of K–S bond distances ranging from 3.33–3.46 Å. In the second K1+ site, K1+ is bonded to six S2- atoms to form distorted KS6 octahedra that share corners with three equivalent KS5 square pyramids, corners with three equivalent FeS4 tetrahedra, and faces with three equivalent KS5 square pyramids. There are three shorter (3.22 Å) and three longer (3.45 Å) K–S bond lengths. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (3.24 Å) and three longer (3.41 Å) K–S bond lengths. In the fourth K1+ site, K1+ is bonded to five S2- atoms to form distorted KS5 square pyramids that share a cornercorner with one KS6 octahedra, corners with six equivalent KS5 square pyramids, a cornercorner with one FeS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and a faceface with one KS6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of K–S bond distances ranging from 3.07–3.28 Å. In the fifth K1+ site, K1+ is bonded in a distorted T-shaped geometry to three equivalent S2- atoms. All K–S bond lengths are 3.18 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with three equivalent KS6 octahedra, corners with three equivalent KS5 square pyramids, and edges with three equivalent KS5 square pyramids. The corner-sharing octahedral tilt angles are 44°. There are three shorter (2.31 Å) and one longer (2.36 Å) Fe–S bond lengths. In the second Fe+2.50+ site, Fe+2.50+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Fe–S bond lengths are 2.23 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to six K1+ and one Fe+2.50+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to six K1+ and one Fe+2.50+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to seven K1+ and one Fe+2.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KFe2S3 by Materials Project

KFe2S3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of K–S bond distances ranging from 3.32–3.71 Å. Fe+2.50+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are two shorter (2.12 Å) and two longer (2.18 Å) Fe–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four equivalent K1+ and two equivalent Fe+2.50+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+ and four equivalent Fe+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KFeS2 by Materials Project

KFeS2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded to eight equivalent S2- atoms to form distorted KS8 hexagonal bipyramids that share corners with four equivalent KS8 hexagonal bipyramids, corners with six equivalent FeS4 tetrahedra, edges with six equivalent KS8 hexagonal bipyramids, edges with five equivalent FeS4 tetrahedra, and faces with two equivalent KS8 hexagonal bipyramids. There are a spread of K–S bond distances ranging from 3.37–3.45 Å. Fe3+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with six equivalent KS8 hexagonal bipyramids, edges with five equivalent KS8 hexagonal bipyramids, and edges with two equivalent FeS4 tetrahedra. There are two shorter (2.18 Å) and two longer (2.19 Å) Fe–S bond lengths. S2- is bonded in a 6-coordinate geometry to four equivalent K1+ and two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3(FeS2)2 by Materials Project

K3Fe2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.13–3.59 Å. In the second K1+ site, K1+ is bonded to six S2- atoms to form distorted KS6 octahedra that share corners with eight equivalent FeS4 tetrahedra, edges with two equivalent FeS4 tetrahedra, and faces with two equivalent KS6 octahedra. There are a spread of K–S bond distances ranging from 3.12–3.32 Å. Fe+2.50+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four equivalent KS6 octahedra, an edgeedge with one KS6 octahedra, and edges with two equivalent FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–64°. There are a spread of Fe–S bond distances ranging from 2.26–2.31 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent K1+ and two equivalent Fe+2.50+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to five K1+ and two equivalent Fe+2.50+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four K1+ and two equivalent Fe+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(FeS)2 by Materials Project

KFe2S2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K is bonded in a body-centered cubic geometry to eight equivalent S atoms. All K–S bond lengths are 3.31 Å. Fe is bonded to four equivalent S atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. All Fe–S bond lengths are 2.19 Å. S is bonded in a 8-coordinate geometry to four equivalent K and four equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3FeS3 by Materials Project

K3FeS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.13–3.75 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of K–S bond distances ranging from 3.09–3.49 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.18–3.77 Å. Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are one shorter (2.24 Å) and three longer (2.27 Å) Fe–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four K1+ and two equivalent Fe3+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to seven K1+ and one Fe3+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to seven K1+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K9FeS7 by Materials Project

K9FeS7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are nine inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six S+1.71- atoms. There are a spread of K–S bond distances ranging from 3.17–3.60 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to five S+1.71- atoms. There are a spread of K–S bond distances ranging from 3.24–3.86 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six S+1.71- atoms. There are a spread of K–S bond distances ranging from 3.17–3.49 Å. In the fourth K1+ site, K1+ is bonded to six S+1.71- atoms to form distorted KS6 octahedra that share corners with two equivalent KS6 octahedra, corners with two equivalent FeS4 tetrahedra, and a cornercorner with one KS4 trigonal pyramid. The corner-sharing octahedral tilt angles are 63°. There are a spread of K–S bond distances ranging from 3.15–3.56 Å. In the fifth K1+ site, K1+ is bonded in a 5-coordinate geometry to five S+1.71- atoms. There are a spread of K–S bond distances ranging from 3.18–3.40 Å. In the sixth K1+ site, K1+ is bonded in a 5-coordinate geometry to five S+1.71- atoms. There are a spread of K–S bond distances ranging from 3.12–3.39 Å. In the seventh K1+ site, K1+ is bonded to four S+1.71- atoms to form distorted KS4 trigonal pyramids that share a cornercorner with one KS6 octahedra, corners with three equivalent FeS4 tetrahedra, and an edgeedge with one KS4 trigonal pyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of K–S bond distances ranging from 3.09–3.36 Å. In the eighth K1+ site, K1+ is bonded in a 6-coordinate geometry to six S+1.71- atoms. There are a spread of K–S bond distances ranging from 3.12–3.60 Å. In the ninth K1+ site, K1+ is bonded in a 6-coordinate geometry to six S+1.71- atoms. There are a spread of K–S bond distances ranging from 3.12–3.77 Å. Fe3+ is bonded to four S+1.71- atoms to form FeS4 tetrahedra that share corners with two equivalent KS6 octahedra and corners with three equivalent KS4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 36–44°. There are three shorter (2.31 Å) and one longer (2.32 Å) Fe–S bond lengths. There are seven inequivalent S+1.71- sites. In the first S+1.71- site, S+1.71- is bonded in a 8-coordinate geometry to eight K1+ atoms. In the second S+1.71- site, S+1.71- is bonded in a 1-coordinate geometry to seven K1+ and one Fe3+ atom. In the third S+1.71- site, S+1.71- is bonded in a 1-coordinate geometry to seven K1+ and one Fe3+ atom. In the fourth S+1.71- site, S+1.71- is bonded in a 7-coordinate geometry to seven K1+ and one S+1.71- atom. The S–S bond length is 2.15 Å. In the fifth S+1.71- site, S+1.71- is bonded in a 1-coordinate geometry to six K1+ and one Fe3+ atom. In the sixth S+1.71- site, S+1.71- is bonded in a 7-coordinate geometry to six K1+ and one Fe3+ atom. In the seventh S+1.71- site, S+1.71- is bonded in a 9-coordinate geometry to eight K1+ and one S+1.71- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K7(FeS2)5 by Materials Project

K7(FeS2)5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.34–3.50 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.11–3.82 Å. In the third K1+ site, K1+ is bonded to six S2- atoms to form distorted KS6 octahedra that share corners with eight FeS4 tetrahedra, edges with two FeS4 tetrahedra, and faces with two equivalent KS6 octahedra. There are a spread of K–S bond distances ranging from 3.13–3.48 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.19–3.81 Å. There are three inequivalent Fe+2.60+ sites. In the first Fe+2.60+ site, Fe+2.60+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four equivalent KS6 octahedra, an edgeedge with one KS6 octahedra, and edges with two FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–67°. There are three shorter (2.26 Å) and one longer (2.29 Å) Fe–S bond lengths. In the second Fe+2.60+ site, Fe+2.60+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four equivalent KS6 octahedra and edges with two equivalent FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–47°. There are two shorter (2.24 Å) and two longer (2.26 Å) Fe–S bond lengths. In the third Fe+2.60+ site, Fe+2.60+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with two equivalent KS6 octahedra, an edgeedge with one KS6 octahedra, and edges with two FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–68°. There are a spread of Fe–S bond distances ranging from 2.23–2.31 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to five K1+ and two equivalent Fe+2.60+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to five K1+ and two Fe+2.60+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four K1+ and two Fe+2.60+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to five K1+ and two Fe+2.60+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to four K1+ and two Fe+2.60+ atoms.

36 MATERIALS SCIENCE↗