Materials Data on VO2 by Materials Project
VO2 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the orthorhombic Pma2 space group. The structure is three-dimensional. there are seven inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 6–26°. There are a spread of V–O bond distances ranging from 1.70–2.22 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–26°. There are a spread of V–O bond distances ranging from 1.71–2.20 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–25°. There are a spread of V–O bond distances ranging from 1.94–2.13 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of V–O bond distances ranging from 1.72–2.12 Å. In the fifth 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 1.68–2.30 Å. In the sixth V4+ site, V4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 1–22°. There are a spread of V–O bond distances ranging from 1.91–2.12 Å. In the seventh 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 1.70–2.21 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to four V4+ atoms. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to four V4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four V4+ atoms. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to four V4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to four V4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to four V4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four 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:
- 1286661
- Report Number(s):
- mp-715035
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on Li3MnV(PO4)3 by Materials Project
Materials Data on Li3MnV(PO4)3 by Materials Project