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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ti2VSe4 by Materials Project

VTi2Se4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti3+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with six equivalent VSe6 octahedra, edges with six equivalent TiSe6 octahedra, and a faceface with one VSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Ti–Se bond distances ranging from 2.54–2.75 Å. V2+ is bonded to six Se2- atoms to form VSe6 octahedra that share corners with twelve equivalent TiSe6 octahedra, edges with two equivalent VSe6 octahedra, and faces with two equivalent TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are two shorter (2.55 Å) and four longer (2.59 Å) V–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Ti3+ and two equivalent V2+ atoms. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ti3+ and one V2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiVSe4 by Materials Project

TiVSe4 is trigonal omega-derived structured and crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one TiVSe4 sheet oriented in the (0, 0, 1) direction. Ti4+ is bonded to six Se2- atoms to form TiSe6 octahedra that share edges with two equivalent TiSe6 octahedra and edges with four equivalent VSe6 octahedra. There are four shorter (2.55 Å) and two longer (2.56 Å) Ti–Se bond lengths. V4+ is bonded to six Se2- atoms to form VSe6 octahedra that share edges with two equivalent VSe6 octahedra and edges with four equivalent TiSe6 octahedra. There are four shorter (2.52 Å) and two longer (2.53 Å) V–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to one Ti4+ and two equivalent V4+ atoms. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to two equivalent Ti4+ and one V4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2VSe4 by Materials Project

VTi2Se4 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 Se2- atoms to form TiSe6 octahedra that share corners with six equivalent TiSe6 octahedra, corners with six equivalent VSe6 octahedra, edges with two equivalent TiSe6 octahedra, a faceface with one TiSe6 octahedra, and a faceface with one VSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Ti–Se bond distances ranging from 2.55–2.62 Å. In the second Ti3+ site, Ti3+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with six equivalent TiSe6 octahedra, edges with two equivalent TiSe6 octahedra, edges with four equivalent VSe6 octahedra, and a faceface with one TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Ti–Se bond distances ranging from 2.51–2.77 Å. V2+ is bonded to six Se2- atoms to form VSe6 octahedra that share corners with six equivalent TiSe6 octahedra, edges with two equivalent VSe6 octahedra, edges with four equivalent TiSe6 octahedra, and a faceface with one TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of V–Se bond distances ranging from 2.50–2.75 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Ti3+ and two equivalent V2+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three Ti3+ and one V2+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Ti3+ and two equivalent V2+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ti3+ and one V2+ atom.

36 MATERIALS SCIENCE↗