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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 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↗