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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Fe3(SnS4)2 by Materials Project

Fe3(SnS4)2 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. 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 FeS6 octahedra that share corners with three equivalent FeS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with four equivalent SnS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.25–2.44 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six equivalent FeS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 49–67°. There are two shorter (2.27 Å) and two longer (2.37 Å) Fe–S bond lengths. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three equivalent FeS4 tetrahedra, edges with two equivalent SnS6 octahedra, and edges with four equivalent FeS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.55–2.64 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Fe+2.67+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.67+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Fe+2.67+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one Fe+2.67+ and two equivalent Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeCu6(SnS4)2 by Materials Project

FeCu6(SnS4)2 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with twelve CuS4 tetrahedra and edges with two equivalent SnS4 tetrahedra. All Fe–S bond lengths are 2.41 Å. There are two inequivalent Cu+1.17+ sites. In the first Cu+1.17+ site, Cu+1.17+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with two equivalent SnS4 tetrahedra, corners with eight CuS4 tetrahedra, and an edgeedge with one SnS4 tetrahedra. There are two shorter (2.28 Å) and two longer (2.50 Å) Cu–S bond lengths. In the second Cu+1.17+ site, Cu+1.17+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with four SnS4 tetrahedra, and corners with eight equivalent CuS4 tetrahedra. There are two shorter (2.26 Å) and two longer (2.30 Å) Cu–S bond lengths. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to four equivalent S2- atoms to form SnS4 tetrahedra that share corners with twelve CuS4 tetrahedra. All Sn–S bond lengths are 2.48 Å. In the second Sn3+ site, Sn3+ is bonded to four equivalent S2- atoms to form SnS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, edges with two equivalent FeS4 tetrahedra, and edges with four equivalent CuS4 tetrahedra. All Sn–S bond lengths are 2.53 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three Cu+1.17+ and one Sn3+ atom to form corner-sharing SCu3Sn tetrahedra. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Fe3+, three Cu+1.17+, and one Sn3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3Cu(SnS4)2 by Materials Project

Fe3Cu(SnS4)2 is Spinel-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six equivalent FeS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 46–66°. There are two shorter (2.27 Å) and two longer (2.35 Å) Fe–S bond lengths. In the second Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with three equivalent FeS4 tetrahedra, corners with three equivalent CuS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with four equivalent SnS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.28–2.37 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent FeS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 46–66°. There are two shorter (2.31 Å) and two longer (2.35 Å) Cu–S bond lengths. Sn3+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three equivalent FeS4 tetrahedra, corners with three equivalent CuS4 tetrahedra, edges with two equivalent SnS6 octahedra, and edges with four equivalent FeS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.54–2.60 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two equivalent Sn3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Sn3+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Fe3+, one Cu1+, and two equivalent Sn3+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Fe3+, one Cu1+, and one Sn3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3Ag(SnS4)2 by Materials Project

Fe3Ag(SnS4)2 is Spinel-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six equivalent FeS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 46–65°. There are two shorter (2.31 Å) and two longer (2.40 Å) Fe–S bond lengths. In the second Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with three equivalent FeS4 tetrahedra, corners with three equivalent AgS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with four equivalent SnS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.25–2.42 Å. Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with six equivalent FeS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 43–72°. There are two shorter (2.47 Å) and two longer (2.52 Å) Ag–S bond lengths. Sn3+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three equivalent FeS4 tetrahedra, corners with three equivalent AgS4 tetrahedra, edges with two equivalent SnS6 octahedra, and edges with four equivalent FeS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.57–2.64 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two equivalent Sn3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Sn3+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Fe3+, one Ag1+, and two equivalent Sn3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Fe3+, one Ag1+, and one Sn3+ atom to form a mixture of distorted corner and edge-sharing SFe2AgSn trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFe3(SnS4)2 by Materials Project

LiFe3(SnS4)2 is Spinel-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with six equivalent FeS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 45–67°. There are two shorter (2.36 Å) and two longer (2.42 Å) Li–S bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with three equivalent LiS4 tetrahedra, corners with three equivalent FeS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with four equivalent SnS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.28–2.45 Å. In the second Fe3+ site, Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six equivalent FeS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 49–65°. There are two shorter (2.28 Å) and two longer (2.34 Å) Fe–S bond lengths. Sn3+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three equivalent LiS4 tetrahedra, corners with three equivalent FeS4 tetrahedra, edges with two equivalent SnS6 octahedra, and edges with four equivalent FeS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.54–2.59 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two equivalent Sn3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Sn3+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Fe3+, and one Sn3+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two equivalent Sn3+ atoms.

36 MATERIALS SCIENCE↗