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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ti2CrTe4 by Materials Project

Ti2CrTe4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti3+ is bonded to six Te2- atoms to form TiTe6 octahedra that share corners with six equivalent CrTe6 octahedra, edges with six equivalent TiTe6 octahedra, and a faceface with one CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Ti–Te bond distances ranging from 2.73–2.95 Å. Cr2+ is bonded to six Te2- atoms to form CrTe6 octahedra that share corners with twelve equivalent TiTe6 octahedra, edges with two equivalent CrTe6 octahedra, and faces with two equivalent TiTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are two shorter (2.75 Å) and four longer (2.81 Å) Cr–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to three equivalent Ti3+ and two equivalent Cr2+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to three equivalent Ti3+ and one Cr2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti(CrTe2)2 by Materials Project

Ti(CrTe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti4+ is bonded to six Te2- atoms to form TiTe6 octahedra that share corners with twelve equivalent CrTe6 octahedra, edges with two equivalent TiTe6 octahedra, and faces with two equivalent CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are two shorter (2.79 Å) and four longer (2.83 Å) Ti–Te bond lengths. Cr2+ is bonded to six Te2- atoms to form CrTe6 octahedra that share corners with six equivalent TiTe6 octahedra, edges with six equivalent CrTe6 octahedra, and a faceface with one TiTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Cr–Te bond distances ranging from 2.72–2.84 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ti4+ and three equivalent Cr2+ atoms. In the second Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to one Ti4+ and three equivalent Cr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiCr3Te4 by Materials Project

TiCr3Te4 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti2+ is bonded to six Te2- atoms to form TiTe6 octahedra that share corners with twelve equivalent CrTe6 octahedra, edges with two equivalent TiTe6 octahedra, edges with four equivalent CrTe6 octahedra, and faces with two equivalent CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. All Ti–Te bond lengths are 2.85 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six Te2- atoms to form CrTe6 octahedra that share corners with twelve equivalent CrTe6 octahedra, edges with two equivalent CrTe6 octahedra, edges with four equivalent TiTe6 octahedra, and faces with two equivalent CrTe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.83 Å) and four longer (2.85 Å) Cr–Te bond lengths. In the second Cr2+ site, Cr2+ is bonded to six Te2- atoms to form CrTe6 octahedra that share corners with six equivalent TiTe6 octahedra, corners with six equivalent CrTe6 octahedra, edges with six equivalent CrTe6 octahedra, a faceface with one TiTe6 octahedra, and a faceface with one CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Cr–Te bond distances ranging from 2.81–2.87 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to one Ti2+ and five Cr2+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Ti2+ and four Cr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2CrTe4 by Materials Project

Ti2CrTe4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six Te2- atoms to form TiTe6 octahedra that share corners with six equivalent TiTe6 octahedra, corners with six equivalent CrTe6 octahedra, edges with two equivalent TiTe6 octahedra, a faceface with one TiTe6 octahedra, and a faceface with one CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Ti–Te bond distances ranging from 2.79–2.83 Å. In the second Ti3+ site, Ti3+ is bonded to six Te2- atoms to form TiTe6 octahedra that share corners with six equivalent TiTe6 octahedra, edges with two equivalent TiTe6 octahedra, edges with four equivalent CrTe6 octahedra, and a faceface with one TiTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Ti–Te bond distances ranging from 2.73–2.98 Å. Cr2+ is bonded to six Te2- atoms to form CrTe6 octahedra that share corners with six equivalent TiTe6 octahedra, edges with two equivalent CrTe6 octahedra, edges with four equivalent TiTe6 octahedra, and a faceface with one TiTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Cr–Te bond distances ranging from 2.72–2.87 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to three Ti3+ and one Cr2+ atom. In the second Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two Ti3+ and two equivalent Cr2+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to four Ti3+ and one Cr2+ atom. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to three Ti3+ and two equivalent Cr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4CrTe8 by Materials Project

Ti4CrTe8 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 Te2- atoms to form TiTe6 octahedra that share corners with two equivalent CrTe6 octahedra, edges with six TiTe6 octahedra, and a faceface with one CrTe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–Te bond distances ranging from 2.79–2.82 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six Te2- atoms to form TiTe6 octahedra that share corners with four equivalent CrTe6 octahedra and edges with six TiTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Ti–Te bond distances ranging from 2.75–2.83 Å. Cr2+ is bonded to six Te2- atoms to form CrTe6 octahedra that share corners with twelve TiTe6 octahedra and faces with two equivalent TiTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. All Cr–Te bond lengths are 2.77 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to three Ti+3.50+ and one Cr2+ atom. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ti+3.50+ atoms. In the third Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to three Ti+3.50+ and one Cr2+ atom.

36 MATERIALS SCIENCE↗