Materials Data on Ti13O22 by Materials Project
Ti13O22 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are five inequivalent Ti+3.38+ sites. In the first Ti+3.38+ site, Ti+3.38+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–62°. There are a spread of Ti–O bond distances ranging from 1.97–2.11 Å. In the second Ti+3.38+ site, Ti+3.38+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–18°. There are a spread of Ti–O bond distances ranging from 1.98–2.14 Å. In the third Ti+3.38+ site, Ti+3.38+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–51°. There are a spread of Ti–O bond distances ranging from 1.91–2.12 Å. In the fourth Ti+3.38+ site, Ti+3.38+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–19°. There are four shorter (2.03 Å) and two longer (2.08 Å) Ti–O bond lengths. In the fifth Ti+3.38+ site, Ti+3.38+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–50°. There are a spread of Ti–O bond distances ranging from 1.91–2.16 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.38+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.38+ atoms. In the third O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.38+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.38+ atoms. In the fifth O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.38+ atoms. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to four Ti+3.38+ atoms. In the seventh O2- site, O2- is bonded to four Ti+3.38+ atoms to form a mixture of edge and corner-sharing OTi4 trigonal pyramids.
- 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:
- 1281347
- Report Number(s):
- mp-656852
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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