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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on VTe2 by Materials Project

VTe2 is Molybdenite-like structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one VTe2 sheet oriented in the (2, 0, -1) direction. there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six Te2- atoms to form edge-sharing VTe6 octahedra. There are four shorter (2.73 Å) and two longer (2.77 Å) V–Te bond lengths. In the second V4+ site, V4+ is bonded to six Te2- atoms to form distorted edge-sharing VTe6 octahedra. There are a spread of V–Te bond distances ranging from 2.56–2.80 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three V4+ atoms. In the second Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent V4+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three V4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VTe2 by Materials Project

VTe2 is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one VTe2 sheet oriented in the (0, 0, 1) direction. V4+ is bonded to six equivalent Te2- atoms to form edge-sharing VTe6 octahedra. All V–Te bond lengths are 2.72 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent V4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti(VTe2)2 by Materials Project

Ti(VTe2)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 VTe6 octahedra, edges with two equivalent TiTe6 octahedra, and faces with two equivalent VTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are two shorter (2.79 Å) and four longer (2.84 Å) Ti–Te bond lengths. V2+ is bonded to six Te2- atoms to form VTe6 octahedra that share corners with six equivalent TiTe6 octahedra, edges with six equivalent VTe6 octahedra, and a faceface with one TiTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of V–Te bond distances ranging from 2.70–2.92 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 V2+ atoms. In the second Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+ and three equivalent V2+ atoms.

36 MATERIALS SCIENCE↗