Materials Data on VO2 by Materials Project
VO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 15–23°. There are a spread of V–O bond distances ranging from 1.84–2.08 Å. In the second V4+ site, V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.84–2.28 Å. In the third V4+ site, V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.82–2.30 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 15–24°. There are a spread of V–O bond distances ranging from 1.88–1.99 Å. In the fifth V4+ site, V4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 16–24°. There are a spread of V–O bond distances ranging from 1.81–2.08 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three V4+ atoms. In the second O2- site, O2- is bonded in a T-shaped geometry to three V4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three V4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V4+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three V4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three V4+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three V4+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three V4+ atoms. In the ninth O2- site, O2- is bonded in a T-shaped geometry to three V4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V4+ atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1308303
- Report Number(s):
- mp-849511
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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