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DOE OSTI2020

Materials Data on Li(TiS2)3 by Materials Project

LiTi2S4TiS2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one LiTi2S4 sheet oriented in the (0, 0, 1) direction and one TiS2 sheet oriented in the (0, 0, 1) direction. In the LiTi2S4 sheet, Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with twelve equivalent TiS6 octahedra, edges with six equivalent LiS6 octahedra, and faces with two equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Li–S bond lengths are 2.56 Å. Ti+3.67+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six equivalent LiS6 octahedra, edges with six equivalent TiS6 octahedra, and a faceface with one LiS6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are three shorter (2.41 Å) and three longer (2.49 Å) Ti–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.67+ atoms. In the second S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Ti+3.67+ atoms to form a mixture of distorted edge and corner-sharing SLi3Ti3 pentagonal pyramids. In the TiS2 sheet, Ti+3.67+ is bonded to six equivalent S2- atoms to form edge-sharing TiS6 octahedra. All Ti–S bond lengths are 2.43 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiS2 by Materials Project

TiS2 is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one TiS2 sheet oriented in the (0, 0, 1) direction. Ti4+ is bonded to six equivalent S2- atoms to form edge-sharing TiS6 octahedra. All Ti–S bond lengths are 2.43 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiS2 by Materials Project

TiS2 is trigonal omega-like structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one TiS2 sheet oriented in the (0, 0, 1) direction. Ti4+ is bonded to six equivalent S2- atoms to form edge-sharing TiS6 octahedra. All Ti–S bond lengths are 2.43 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiS2 by Materials Project

TiS2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two TiS2 sheets oriented in the (0, 0, 1) direction. Ti4+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All Ti–S bond lengths are 2.58 Å. S2- is bonded in a 4-coordinate geometry to four equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiS2 by Materials Project

TiS2 is trigonal omega-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of three TiS2 sheets oriented in the (0, 0, 1) direction. Ti4+ is bonded to six equivalent S2- atoms to form edge-sharing TiS6 octahedra. All Ti–S bond lengths are 2.43 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiS2 by Materials Project

TiS2 is trigonal omega-like structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one TiS2 sheet oriented in the (0, 0, 1) direction. Ti4+ is bonded to six equivalent S2- atoms to form edge-sharing TiS6 octahedra. All Ti–S bond lengths are 2.43 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiS2 by Materials Project

TiS2 is Molybdenite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two TiS2 sheets oriented in the (0, 0, 1) direction. Ti4+ is bonded to six equivalent S2- atoms to form distorted edge-sharing TiS6 pentagonal pyramids. All Ti–S bond lengths are 2.45 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(TiS2)4 by Materials Project

Mg(TiS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent S2- atoms to form MgS6 octahedra that share corners with six equivalent TiS6 octahedra and edges with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Mg–S bond lengths are 2.53 Å. There are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent MgS6 octahedra and edges with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Ti–S bond lengths are 2.44 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share edges with two equivalent MgS6 octahedra and edges with six TiS6 octahedra. There are two shorter (2.45 Å) and four longer (2.47 Å) Ti–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 one Mg2+ and three Ti+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiS2 by Materials Project

TiS2 is trigonal omega-like structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent S2- atoms to form edge-sharing TiS6 octahedra. All Ti–S bond lengths are 2.43 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(TiS2)2 by Materials Project

Ca(TiS2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent S2- atoms to form CaS4 tetrahedra that share corners with twelve equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. All Ca–S bond lengths are 2.63 Å. Ti3+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent CaS4 tetrahedra and edges with six equivalent TiS6 octahedra. There are four shorter (2.52 Å) and two longer (2.54 Å) Ti–S bond lengths. S2- is bonded to one Ca2+ and three equivalent Ti3+ atoms to form a mixture of distorted corner and edge-sharing SCaTi3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(TiS2)4 by Materials Project

Mg(TiS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent S2- atoms to form MgS6 octahedra that share corners with six equivalent TiS6 octahedra and edges with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Mg–S bond lengths are 2.59 Å. 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 edges with two equivalent MgS6 octahedra and edges with six TiS6 octahedra. There are two shorter (2.43 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 equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent MgS6 octahedra and edges with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Ti–S bond lengths are 2.45 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ti+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(TiS2)4 by Materials Project

Ca(TiS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent S2- atoms to form CaS6 octahedra that share corners with six equivalent TiS6 octahedra and edges with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Ca–S bond lengths are 2.67 Å. There are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent CaS6 octahedra and edges with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Ti–S bond lengths are 2.42 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share edges with two equivalent CaS6 octahedra and edges with six TiS6 octahedra. There are two shorter (2.47 Å) and four longer (2.49 Å) Ti–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 one Ca2+ and three Ti+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(TiS2)4 by Materials Project

Ca(TiS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent S2- atoms to form distorted CaS6 octahedra that share corners with six equivalent TiS6 octahedra and edges with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Ca–S bond lengths are 2.80 Å. 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 edges with two equivalent CaS6 octahedra and edges with six TiS6 octahedra. There are two shorter (2.44 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 six equivalent CaS6 octahedra and edges with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Ti–S bond lengths are 2.44 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ti+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(TiS2)2 by Materials Project

Ca(TiS2)2 is Spinel structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to four S2- atoms to form CaS4 tetrahedra that share corners with twelve TiS6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are three shorter (2.62 Å) and one longer (2.63 Å) Ca–S bond lengths. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six equivalent CaS4 tetrahedra and edges with six TiS6 octahedra. All Ti–S bond lengths are 2.52 Å. In the second Ti3+ site, Ti3+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent CaS4 tetrahedra and edges with six equivalent TiS6 octahedra. All Ti–S bond lengths are 2.52 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ca2+ and three Ti3+ atoms to form a mixture of distorted edge and corner-sharing SCaTi3 tetrahedra. In the second S2- site, S2- is bonded to one Ca2+ and three equivalent Ti3+ atoms to form a mixture of distorted edge and corner-sharing SCaTi3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(TiS2)2 by Materials Project

Mg(TiS2)2 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent S2- atoms to form MgS4 tetrahedra that share corners with twelve equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Mg–S bond lengths are 2.41 Å. Ti3+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent MgS4 tetrahedra and edges with six equivalent TiS6 octahedra. All Ti–S bond lengths are 2.50 Å. S2- is bonded to one Mg2+ and three equivalent Ti3+ atoms to form a mixture of distorted corner and edge-sharing SMgTi3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiS2 by Materials Project

TiS2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ti4+ is bonded to twelve equivalent S2- atoms to form a mixture of edge and face-sharing TiS12 cuboctahedra. All Ti–S bond lengths are 2.89 Å. S2- is bonded in a 11-coordinate geometry to six equivalent Ti4+ and five equivalent S2- atoms. There are three shorter (2.49 Å) and two longer (2.93 Å) S–S bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiS2 by Materials Project

TiS2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti4+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ti–S bond distances ranging from 2.50–2.98 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to five equivalent Ti4+ atoms. In the second S2- site, S2- is bonded to four equivalent Ti4+ atoms to form a mixture of corner and edge-sharing STi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(TiS2)2 by Materials Project

Ca(TiS2)2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with six equivalent TiS6 octahedra, edges with two equivalent CaS6 octahedra, and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are four shorter (2.76 Å) and two longer (2.78 Å) Ca–S bond lengths. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six equivalent CaS6 octahedra, edges with two equivalent CaS6 octahedra, and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are two shorter (2.44 Å) and four longer (2.49 Å) Ti–S bond lengths. In the second Ti3+ site, Ti3+ is bonded to six S2- atoms to form TiS6 octahedra that share edges with four equivalent CaS6 octahedra and edges with six TiS6 octahedra. There are four shorter (2.48 Å) and two longer (2.49 Å) Ti–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ca2+ and three Ti3+ atoms to form a mixture of edge and corner-sharing SCa2Ti3 square pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ti3+ atoms.

36 MATERIALS SCIENCE↗