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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ti3NiS6 by Materials Project

Ti3NiS6 crystallizes in the trigonal R-3 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 NiS6 octahedra, edges with six TiS6 octahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are three shorter (2.42 Å) and three longer (2.46 Å) Ti–S bond lengths. 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 NiS6 octahedra and edges with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Ti–S bond lengths are 2.44 Å. Ni2+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with twelve TiS6 octahedra and faces with two equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. All Ni–S bond lengths are 2.38 Å. S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.33+ and one Ni2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3NiS6 by Materials Project

Ti3NiS6 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 NiS6 octahedra, edges with six TiS6 octahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are three shorter (2.42 Å) and three longer (2.46 Å) Ti–S bond lengths. 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 NiS6 octahedra and edges with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Ti–S bond lengths are 2.44 Å. Ni2+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with twelve TiS6 octahedra and faces with two equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. All Ni–S bond lengths are 2.38 Å. S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.33+ and one Ni2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2NiS4 by Materials Project

NiTi2S4 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 NiS6 octahedra, edges with six equivalent TiS6 octahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–S bond distances ranging from 2.42–2.48 Å. Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve equivalent TiS6 octahedra, edges with two equivalent NiS6 octahedra, and faces with two equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are two shorter (2.35 Å) and four longer (2.40 Å) Ni–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Ti3+ and one Ni2+ atom. In the second S2- site, S2- is bonded to three equivalent Ti3+ and two equivalent Ni2+ atoms to form a mixture of distorted edge and corner-sharing STi3Ni2 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4NiS8 by Materials Project

Ti4NiS8 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 NiS6 octahedra and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are two shorter (2.42 Å) and four longer (2.46 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 NiS6 octahedra, edges with six TiS6 octahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–S bond distances ranging from 2.39–2.47 Å. Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve TiS6 octahedra and faces with two equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are four shorter (2.39 Å) and two longer (2.40 Å) Ni–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 Ni2+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped 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 Ni2+ atom.

36 MATERIALS SCIENCE↗