Materials Data on Ti3O5 by Materials Project
Ti3O5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–27°. There are a spread of Ti–O bond distances ranging from 1.98–2.15 Å. In the second Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–23°. There are a spread of Ti–O bond distances ranging from 1.96–2.16 Å. In the third Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–25°. There are a spread of Ti–O bond distances ranging from 1.88–2.20 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ti+3.33+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the second O2- site, O2- is bonded to four Ti+3.33+ atoms to form a mixture of corner and edge-sharing OTi4 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.33+ atoms. In the fourth O2- site, O2- is bonded in a square co-planar geometry to four Ti+3.33+ atoms. In the fifth O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.33+ 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:
- 1187861
- Report Number(s):
- mp-1147
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on Ti3O5 by Materials Project
Materials Data on Ti3O5 by Materials Project