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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on V(CrTe2)2 by Materials Project

V(CrTe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V2+ is bonded to six Te2- atoms to form VTe6 octahedra that share corners with twelve equivalent CrTe6 octahedra, edges with two equivalent VTe6 octahedra, and faces with two equivalent CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are two shorter (2.77 Å) and four longer (2.79 Å) V–Te bond lengths. Cr3+ is bonded to six Te2- atoms to form CrTe6 octahedra that share corners with six equivalent VTe6 octahedra, edges with six 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 Cr–Te bond distances ranging from 2.72–2.85 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent V2+ and three equivalent Cr3+ atoms. In the second Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to one V2+ and three equivalent Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V(CrTe2)2 by Materials Project

V(CrTe2)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. V2+ is bonded to six Te2- atoms to form VTe6 octahedra that share corners with six equivalent CrTe6 octahedra, edges with two equivalent VTe6 octahedra, edges with four equivalent CrTe6 octahedra, and a faceface with one CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of V–Te bond distances ranging from 2.71–2.85 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Te2- atoms to form CrTe6 octahedra that share corners with six equivalent CrTe6 octahedra, edges with two equivalent CrTe6 octahedra, edges with four equivalent VTe6 octahedra, and a faceface with one CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Cr–Te bond distances ranging from 2.72–2.86 Å. In the second Cr3+ site, Cr3+ is bonded to six Te2- atoms to form CrTe6 octahedra that share corners with six equivalent VTe6 octahedra, corners with six equivalent CrTe6 octahedra, edges with two equivalent CrTe6 octahedra, a faceface with one VTe6 octahedra, and a faceface with one CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Cr–Te bond distances ranging from 2.77–2.81 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to one V2+ and three Cr3+ atoms. In the second Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent V2+ and two Cr3+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to one V2+ and four Cr3+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent V2+ and three Cr3+ atoms.

36 MATERIALS SCIENCE↗