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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ti(CuS)4 by Materials Project

Cu4(TiS4) crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Ti4+ is bonded to four equivalent S2- atoms to form TiS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and edges with six CuS4 tetrahedra. All Ti–S bond lengths are 2.30 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve CuS4 tetrahedra and edges with two equivalent TiS4 tetrahedra. All Cu–S bond lengths are 2.34 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with two equivalent TiS4 tetrahedra, corners with twelve CuS4 tetrahedra, and an edgeedge with one TiS4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.35 Å) Cu–S bond lengths. S2- is bonded to one Ti4+ and four Cu1+ atoms to form a mixture of distorted corner and edge-sharing STiCu4 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2CuS4 by Materials Project

CuTi2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ti+3.50+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent CuS4 tetrahedra and edges with six equivalent TiS6 octahedra. All Ti–S bond lengths are 2.46 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Cu–S bond lengths are 2.25 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ti+3.50+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2CuS4 by Materials Project

CuTi2S4 is Spinel-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three 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 two equivalent TiS6 octahedra, corners with four CuS4 tetrahedra, edges with five TiS6 octahedra, and an edgeedge with one CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are two shorter (2.45 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 equivalent S2- atoms to form TiS6 octahedra that share corners with twelve equivalent TiS6 octahedra and corners with six equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. All Ti–S bond lengths are 2.47 Å. In the third Ti+3.50+ site, Ti+3.50+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent CuS4 tetrahedra and edges with six equivalent TiS6 octahedra. All Ti–S bond lengths are 2.44 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six TiS6 octahedra and edges with three equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are one shorter (2.24 Å) and three longer (2.27 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with twelve TiS6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. All Cu–S bond lengths are 2.26 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ti+3.50+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ti+3.50+ and one Cu1+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ti+3.50+ and one Cu1+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ti+3.50+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2CuS4 by Materials Project

CuTi2S4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four 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 two equivalent CuS6 octahedra, corners with eight TiS6 octahedra, edges with two equivalent TiS6 octahedra, edges with two equivalent CuS6 octahedra, and a faceface with one CuS6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Ti–S bond distances ranging from 2.40–2.60 Å. 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 CuS6 octahedra, corners with eight TiS6 octahedra, edges with two equivalent TiS6 octahedra, edges with two equivalent CuS6 octahedra, and a faceface with one CuS6 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Ti–S bond distances ranging from 2.41–2.54 Å. In the third Ti+3.50+ site, Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with two equivalent CuS6 octahedra, corners with eight TiS6 octahedra, edges with two equivalent TiS6 octahedra, edges with two equivalent CuS6 octahedra, and a faceface with one CuS6 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Ti–S bond distances ranging from 2.41–2.54 Å. In the fourth Ti+3.50+ site, Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with two equivalent CuS6 octahedra, corners with eight TiS6 octahedra, edges with two equivalent TiS6 octahedra, edges with two equivalent CuS6 octahedra, and a faceface with one CuS6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Ti–S bond distances ranging from 2.40–2.60 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six S2- atoms to form CuS6 octahedra that share corners with four TiS6 octahedra, corners with four equivalent CuS6 octahedra, edges with four TiS6 octahedra, and faces with two TiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Cu–S bond distances ranging from 2.33–2.67 Å. In the second Cu1+ site, Cu1+ is bonded to six S2- atoms to form CuS6 octahedra that share corners with four TiS6 octahedra, corners with four equivalent CuS6 octahedra, edges with four TiS6 octahedra, and faces with two TiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Cu–S bond distances ranging from 2.33–2.67 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ti+3.50+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ti+3.50+ and one Cu1+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Ti+3.50+ and two Cu1+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Ti+3.50+ and two Cu1+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Ti+3.50+ and two Cu1+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ti+3.50+ and one Cu1+ atom. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ti+3.50+ and one Cu1+ atom. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to three Ti+3.50+ and two Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiCuS4 by Materials Project

CuTiS4 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ti3+ is bonded to six S1- atoms to form TiS6 octahedra that share corners with six equivalent CuS4 tetrahedra and edges with two equivalent TiS6 octahedra. There are two shorter (2.34 Å) and four longer (2.42 Å) Ti–S bond lengths. Cu1+ is bonded to four S1- atoms to form CuS4 tetrahedra that share corners with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are two shorter (2.21 Å) and two longer (2.25 Å) Cu–S bond lengths. There are two inequivalent S1- sites. In the first S1- site, S1- is bonded in a bent 120 degrees geometry to one Ti3+ and one Cu1+ atom. In the second S1- site, S1- is bonded in a distorted trigonal planar geometry to two equivalent Ti3+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗