Materials Data on Ti4O7 by Materials Project
Abstract
Ti4O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent TiO5 trigonal bipyramids, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Ti–O bond distances ranging from 1.97–2.10 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.85–2.19 Å. In the third Ti+3.50+ site, Ti+3.50+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of Ti–O bond distances ranging from 1.86–2.13 Å. In the fourth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six TiO6 octahedra and edges with two TiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range frommore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-778663
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Ti4O7; O-Ti
- OSTI Identifier:
- 1305686
- DOI:
- https://doi.org/10.17188/1305686
Citation Formats
The Materials Project. Materials Data on Ti4O7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1305686.
The Materials Project. Materials Data on Ti4O7 by Materials Project. United States. doi:https://doi.org/10.17188/1305686
The Materials Project. 2020.
"Materials Data on Ti4O7 by Materials Project". United States. doi:https://doi.org/10.17188/1305686. https://www.osti.gov/servlets/purl/1305686. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1305686,
title = {Materials Data on Ti4O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti4O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent TiO5 trigonal bipyramids, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Ti–O bond distances ranging from 1.97–2.10 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.85–2.19 Å. In the third Ti+3.50+ site, Ti+3.50+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of Ti–O bond distances ranging from 1.86–2.13 Å. In the fourth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six TiO6 octahedra and edges with two TiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Ti–O bond distances ranging from 1.91–2.16 Å. In the fifth Ti+3.50+ site, Ti+3.50+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with five TiO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 27–69°. There are a spread of Ti–O bond distances ranging from 1.85–2.06 Å. In the sixth Ti+3.50+ site, Ti+3.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ti–O bond distances ranging from 1.91–2.54 Å. In the seventh Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent TiO5 trigonal bipyramids, and edges with two TiO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ti–O bond distances ranging from 1.90–2.09 Å. In the eighth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with three TiO5 trigonal bipyramids, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of Ti–O bond distances ranging from 1.93–2.21 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.50+ atoms. In the third O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to five Ti+3.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to four Ti+3.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.50+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.50+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to four Ti+3.50+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.50+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.50+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.50+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.50+ atoms.},
doi = {10.17188/1305686},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri May 01 00:00:00 EDT 2020},
month = {Fri May 01 00:00:00 EDT 2020}
}