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4 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Fe2SiS4 by Materials Project

Fe2SiS4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with eight FeS6 octahedra, corners with four equivalent SiS4 tetrahedra, edges with two equivalent FeS6 octahedra, and an edgeedge with one SiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Fe–S bond distances ranging from 2.42–2.53 Å. In the second Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with four equivalent FeS6 octahedra, corners with two equivalent SiS4 tetrahedra, edges with four FeS6 octahedra, and edges with two equivalent SiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Fe–S bond distances ranging from 2.45–2.50 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with six FeS6 octahedra and edges with three FeS6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are one shorter (2.15 Å) and three longer (2.16 Å) Si–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Fe2+ and one Si4+ atom. In the second S2- site, S2- is bonded to three Fe2+ and one Si4+ atom to form distorted corner-sharing SFe3Si trigonal pyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Fe2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2SiS4 by Materials Project

Fe2SiS4 is Spinel-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with four equivalent FeS6 octahedra, corners with two equivalent SiS4 tetrahedra, edges with four equivalent FeS6 octahedra, and edges with two equivalent SiS4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.20 Å) and four longer (2.36 Å) Fe–S bond lengths. In the second Fe2+ site, Fe2+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with twelve equivalent FeS6 octahedra and corners with six equivalent SiS4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. All Fe–S bond lengths are 2.40 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with six FeS6 octahedra and edges with three equivalent FeS6 octahedra. The corner-sharing octahedra tilt angles range from 60–63°. All Si–S bond lengths are 2.15 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Fe2+ and one Si4+ atom. In the second S2- site, S2- is bonded to three equivalent Fe2+ and one Si4+ atom to form corner-sharing SFe3Si tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2SiS4 by Materials Project

Fe2SiS4 is Spinel-like structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are five inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six SiS4 tetrahedra and edges with six FeS6 octahedra. There are four shorter (2.37 Å) and two longer (2.43 Å) Fe–S bond lengths. In the second Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with two equivalent SiS4 tetrahedra, edges with six FeS6 octahedra, and edges with two equivalent SiS4 tetrahedra. There are two shorter (2.25 Å) and four longer (2.31 Å) Fe–S bond lengths. In the third Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with two equivalent FeS6 octahedra, corners with two SiS4 tetrahedra, edges with five FeS6 octahedra, and edges with two SiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Fe–S bond distances ranging from 2.23–2.35 Å. In the fourth Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with four equivalent FeS6 octahedra, corners with two equivalent SiS4 tetrahedra, edges with four equivalent FeS6 octahedra, and edges with two equivalent SiS4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.22 Å) and four longer (2.37 Å) Fe–S bond lengths. In the fifth Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with twelve FeS6 octahedra and corners with six SiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are two shorter (2.37 Å) and four longer (2.38 Å) Fe–S bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with six FeS6 octahedra and edges with three FeS6 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. There are a spread of Si–S bond distances ranging from 2.14–2.17 Å. In the second Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with six FeS6 octahedra and edges with three FeS6 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. There are two shorter (2.16 Å) and two longer (2.18 Å) Si–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a see-saw-like geometry to three Fe2+ and one Si4+ atom. In the second S2- site, S2- is bonded to three Fe2+ and one Si4+ atom to form distorted corner-sharing SFe3Si tetrahedra. In the third S2- site, S2- is bonded in a see-saw-like geometry to three Fe2+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Fe2+ and one Si4+ atom. In the fifth S2- site, S2- is bonded to three Fe2+ and one Si4+ atom to form corner-sharing SFe3Si tetrahedra. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Fe2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2SiS4 by Materials Project

Fe2SiS4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Fe2+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with six equivalent SiS4 tetrahedra and edges with six equivalent FeS6 octahedra. All Fe–S bond lengths are 2.44 Å. Si4+ is bonded to four equivalent S2- atoms to form SiS4 tetrahedra that share corners with twelve equivalent FeS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Si–S bond lengths are 2.18 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Fe2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗