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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on V2CrTe4 by Materials Project

V2CrTe4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V+2.50+ is bonded to six Te2- atoms to form VTe6 octahedra that share corners with six equivalent CrTe6 octahedra, edges with six equivalent VTe6 octahedra, and a faceface with one CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of V–Te bond distances ranging from 2.70–2.88 Å. Cr3+ is bonded to six Te2- atoms to form CrTe6 octahedra that share corners with twelve equivalent VTe6 octahedra, edges with two equivalent CrTe6 octahedra, and faces with two equivalent VTe6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are two shorter (2.77 Å) and four longer (2.83 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 V+2.50+ and two equivalent Cr3+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to three equivalent V+2.50+ and one Cr3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2CrTe4 by Materials Project

V2CrTe4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent V+2.50+ sites. In the first V+2.50+ site, V+2.50+ is bonded to six Te2- atoms to form VTe6 octahedra that share corners with six equivalent VTe6 octahedra, edges with two equivalent VTe6 octahedra, edges with four equivalent CrTe6 octahedra, and a faceface with one VTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of V–Te bond distances ranging from 2.74–2.84 Å. In the second V+2.50+ site, V+2.50+ is bonded to six Te2- atoms to form VTe6 octahedra that share corners with six equivalent VTe6 octahedra, corners with six equivalent CrTe6 octahedra, edges with two equivalent VTe6 octahedra, a faceface with one VTe6 octahedra, and a faceface with one CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of V–Te bond distances ranging from 2.77–2.82 Å. Cr3+ is bonded to six Te2- atoms to form CrTe6 octahedra that share corners with six equivalent VTe6 octahedra, edges with two equivalent CrTe6 octahedra, edges with four equivalent VTe6 octahedra, and a faceface with one VTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. 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 rectangular see-saw-like geometry to three V+2.50+ and one Cr3+ atom. In the second Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two V+2.50+ and two equivalent Cr3+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to four V+2.50+ and one Cr3+ atom. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to three V+2.50+ and two equivalent Cr3+ atoms.

36 MATERIALS SCIENCE↗