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All sourcesNASA NTRSDOE OSTI
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 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↗