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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ti3FeS6 by Materials Project

Ti3FeS6 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. there are two inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with three equivalent TiS6 octahedra, edges with three equivalent TiS6 octahedra, edges with three equivalent FeS6 octahedra, and a faceface with one TiS6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ti–S bond lengths are 2.45 Å. In the second Ti+3.33+ site, Ti+3.33+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent TiS6 octahedra, corners with six equivalent FeS6 octahedra, and faces with two equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. All Ti–S bond lengths are 2.45 Å. Fe2+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with six equivalent TiS6 octahedra and edges with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Fe–S bond lengths are 2.45 Å. S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.33+ and one Fe2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4FeS8 by Materials Project

Ti4FeS8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with four equivalent FeS6 octahedra and edges with six TiS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.39 Å) and four longer (2.47 Å) Ti–S bond lengths. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with two equivalent FeS6 octahedra, edges with six TiS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–S bond distances ranging from 2.39–2.45 Å. Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with twelve TiS6 octahedra and faces with two equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are four shorter (2.31 Å) and two longer (2.33 Å) Fe–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 Ti+3.50+ and one Fe2+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Ti+3.50+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.50+ and one Fe2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2FeS4 by Materials Project

Ti2FeS4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti3+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six equivalent FeS6 octahedra, edges with six equivalent TiS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Ti–S bond distances ranging from 2.42–2.48 Å. Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with twelve equivalent TiS6 octahedra, edges with two equivalent FeS6 octahedra, and faces with two equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are two shorter (2.34 Å) and four longer (2.42 Å) Fe–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ti3+ and two equivalent Fe2+ atoms to form a mixture of distorted corner and edge-sharing STi3Fe2 square pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Ti3+ and one Fe2+ atom.

36 MATERIALS SCIENCE↗