Materials Data on TiO2 by Materials Project
TiO2 is beta Vanadium nitride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ti–O bond distances ranging from 1.88–2.13 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti4+ 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:
- 1313030
- Report Number(s):
- mp-9173
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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