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9 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Zn(FeS2)2 by Materials Project

ZnFe2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with six equivalent ZnS4 tetrahedra and edges with six equivalent FeS6 octahedra. All Fe–S bond lengths are 2.29 Å. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with twelve equivalent FeS6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Zn–S bond lengths are 2.33 Å. S2- is bonded to three equivalent Fe3+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing SZnFe3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(FeS2)4 by Materials Project

Zn(FeS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six equivalent S+1.50- atoms to form FeS6 octahedra that share corners with six equivalent ZnS6 octahedra and edges with six equivalent FeS6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Fe–S bond lengths are 2.33 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six S+1.50- atoms to form FeS6 octahedra that share edges with two equivalent ZnS6 octahedra and edges with six FeS6 octahedra. There are four shorter (2.29 Å) and two longer (2.31 Å) Fe–S bond lengths. Zn2+ is bonded to six equivalent S+1.50- atoms to form ZnS6 octahedra that share corners with six equivalent FeS6 octahedra and edges with six equivalent FeS6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Zn–S bond lengths are 2.47 Å. There are two inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a rectangular see-saw-like geometry to three Fe+2.50+ and one Zn2+ atom. In the second S+1.50- site, S+1.50- is bonded in a distorted T-shaped geometry to three equivalent Fe+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnFe2S5 by Materials Project

Fe2ZnS5 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five S+1.20- atoms to form a mixture of edge and corner-sharing FeS5 trigonal bipyramids. There are a spread of Fe–S bond distances ranging from 2.08–2.24 Å. In the second Fe2+ site, Fe2+ is bonded to five S+1.20- atoms to form a mixture of edge and corner-sharing FeS5 trigonal bipyramids. There are a spread of Fe–S bond distances ranging from 2.08–2.24 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six S+1.20- atoms. There are four shorter (2.50 Å) and two longer (2.74 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six S+1.20- atoms. There are four shorter (2.49 Å) and two longer (2.75 Å) Zn–S bond lengths. There are six inequivalent S+1.20- sites. In the first S+1.20- site, S+1.20- is bonded to two equivalent Fe2+ and two equivalent Zn2+ atoms to form distorted corner-sharing SZn2Fe2 tetrahedra. In the second S+1.20- site, S+1.20- is bonded to two equivalent Fe2+ and two equivalent Zn2+ atoms to form distorted corner-sharing SZn2Fe2 tetrahedra. In the third S+1.20- site, S+1.20- is bonded in a distorted trigonal non-coplanar geometry to three Fe2+ atoms. In the fourth S+1.20- site, S+1.20- is bonded in a distorted trigonal non-coplanar geometry to three Fe2+ atoms. In the fifth S+1.20- site, S+1.20- is bonded in a distorted trigonal non-coplanar geometry to one Fe2+ and two equivalent Zn2+ atoms. In the sixth S+1.20- site, S+1.20- is bonded in a distorted trigonal non-coplanar geometry to one Fe2+ and two equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2FeS3 by Materials Project

FeZn2S3 is Chalcopyrite-like structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra and corners with ten equivalent ZnS4 tetrahedra. There are two shorter (2.33 Å) and two longer (2.35 Å) Fe–S bond lengths. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with five equivalent FeS4 tetrahedra and corners with seven equivalent ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Fe2+ and two equivalent Zn2+ atoms to form corner-sharing SZn2Fe2 tetrahedra. In the second S2- site, S2- is bonded to one Fe2+ and three equivalent Zn2+ atoms to form corner-sharing SZn3Fe tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2FeS3 by Materials Project

FeZn2S3 is Chalcopyrite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six equivalent FeS4 tetrahedra and corners with six ZnS4 tetrahedra. There are one shorter (2.33 Å) and three longer (2.35 Å) Fe–S bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent FeS4 tetrahedra and corners with nine ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent FeS4 tetrahedra and corners with nine ZnS4 tetrahedra. There are three shorter (2.35 Å) and one longer (2.37 Å) Zn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to one Fe2+ and three equivalent Zn2+ atoms to form corner-sharing SZn3Fe tetrahedra. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to three equivalent Fe2+ and one Zn2+ atom to form corner-sharing SZnFe3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2FeS3 by Materials Project

FeZn2S3 is Chalcopyrite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with three equivalent FeS4 tetrahedra and corners with nine ZnS4 tetrahedra. There are one shorter (2.33 Å) and three longer (2.34 Å) Fe–S bond lengths. In the second Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with three equivalent FeS4 tetrahedra and corners with nine ZnS4 tetrahedra. There are one shorter (2.33 Å) and three longer (2.34 Å) Fe–S bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with six FeS4 tetrahedra and corners with six equivalent ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four FeS4 tetrahedra and corners with eight ZnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.35–2.37 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Fe2+ and three equivalent Zn2+ atoms to form corner-sharing SZn3Fe tetrahedra. In the second S2- site, S2- is bonded to one Fe2+ and three equivalent Zn2+ atoms to form corner-sharing SZn3Fe tetrahedra. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fourth S2- site, S2- is bonded to two Fe2+ and two Zn2+ atoms to form corner-sharing SZn2Fe2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn4FeS5 by Materials Project

FeZn4S5 is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six equivalent FeS4 tetrahedra and corners with six ZnS4 tetrahedra. There are one shorter (2.34 Å) and three longer (2.35 Å) Fe–S bond lengths. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent FeS4 tetrahedra and corners with nine ZnS4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.36 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.35 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent FeS4 tetrahedra and corners with nine ZnS4 tetrahedra. There are three shorter (2.35 Å) and one longer (2.36 Å) Zn–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the second S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.36 Å. In the fourth S2- site, S2- is bonded to three equivalent Fe2+ and one Zn2+ atom to form corner-sharing SZnFe3 tetrahedra. In the fifth S2- site, S2- is bonded to one Fe2+ and three equivalent Zn2+ atoms to form corner-sharing SZn3Fe tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3FeS4 by Materials Project

FeZn3S4 is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six equivalent FeS4 tetrahedra and corners with six ZnS4 tetrahedra. There are one shorter (2.33 Å) and three longer (2.35 Å) Fe–S bond lengths. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent FeS4 tetrahedra and corners with nine ZnS4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.36 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.35 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent FeS4 tetrahedra and corners with nine ZnS4 tetrahedra. There are three shorter (2.35 Å) and one longer (2.36 Å) Zn–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to three equivalent Fe2+ and one Zn2+ atom to form corner-sharing SZnFe3 tetrahedra. In the fourth S2- site, S2- is bonded to one Fe2+ and three equivalent Zn2+ atoms to form corner-sharing SZn3Fe tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnFeS2 by Materials Project

FeZnS2 is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six equivalent FeS4 tetrahedra and corners with six equivalent ZnS4 tetrahedra. There are one shorter (2.33 Å) and three longer (2.34 Å) Fe–S bond lengths. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with six equivalent FeS4 tetrahedra and corners with six equivalent ZnS4 tetrahedra. There are three shorter (2.35 Å) and one longer (2.36 Å) Zn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Fe2+ and one Zn2+ atom to form corner-sharing SZnFe3 tetrahedra. In the second S2- site, S2- is bonded to one Fe2+ and three equivalent Zn2+ atoms to form corner-sharing SZn3Fe tetrahedra.

36 MATERIALS SCIENCE↗