Materials Data on TiO2 by Materials Project
TiO2 is Baddeleyite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ti4+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing TiO7 pentagonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.88–2.26 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to four equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTi4 tetrahedra.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1208044
- Report Number(s):
- mp-430
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on TiO2 by Materials Project
Materials Data on Ti2O3 by Materials Project
Materials Data on Y4Ti2Nb2O15 by Materials Project
Dataset
·
Wed Apr 29 00:00:00 EDT 2020
·
OSTI ID:1739296
Materials Data on Ti2O3 by Materials Project
Dataset
·
Wed Jul 15 00:00:00 EDT 2020
·
OSTI ID:1304276
Materials Data on Y4Ti2Nb2O15 by Materials Project
Dataset
·
Sat May 02 00:00:00 EDT 2020
·
OSTI ID:1692724