U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on TiVO3 by Materials Project
Abstract
VTiO3 is Ilmenite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent VO6 octahedra, corners with six equivalent TiO6 octahedra, edges with three equivalent VO6 octahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are three shorter (1.89 Å) and three longer (2.19 Å) Ti–O bond lengths. V2+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with six equivalent VO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are three shorter (2.11 Å) and three longer (2.14 Å) V–O bond lengths. O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ti4+ and two equivalent V2+ atoms.
- Publication Date:
- Other Number(s):
- mp-1216763
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; O-Ti-V; TiVO3; crystal structure
- OSTI Identifier:
- 1652349
- DOI:
- https://doi.org/10.17188/1652349
Citation Formats
Materials Data on TiVO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1652349.
Materials Data on TiVO3 by Materials Project. United States. doi:https://doi.org/10.17188/1652349
2020.
"Materials Data on TiVO3 by Materials Project". United States. doi:https://doi.org/10.17188/1652349. https://www.osti.gov/servlets/purl/1652349. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1652349,
title = {Materials Data on TiVO3 by Materials Project},
abstractNote = {VTiO3 is Ilmenite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent VO6 octahedra, corners with six equivalent TiO6 octahedra, edges with three equivalent VO6 octahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are three shorter (1.89 Å) and three longer (2.19 Å) Ti–O bond lengths. V2+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with six equivalent VO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are three shorter (2.11 Å) and three longer (2.14 Å) V–O bond lengths. O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ti4+ and two equivalent V2+ atoms.},
doi = {10.17188/1652349},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}