Materials Data on Ti2Se3 by Materials Project
Abstract
Ti2Se3 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. there are three inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six equivalent Se2- atoms to form a mixture of corner, edge, and face-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are three shorter (2.59 Å) and three longer (2.62 Å) Ti–Se bond lengths. In the second Ti3+ site, Ti3+ is bonded to six equivalent Se2- atoms to form a mixture of corner and edge-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ti–Se bond lengths are 2.58 Å. In the third Ti3+ site, Ti3+ is bonded to six equivalent Se2- atoms to form a mixture of corner and face-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ti–Se bond lengths are 2.58 Å. Se2- is bonded in a rectangular see-saw-like geometry to four Ti3+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1208273
- 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; Ti2Se3; Se-Ti
- OSTI Identifier:
- 1654921
- DOI:
- https://doi.org/10.17188/1654921
Citation Formats
The Materials Project. Materials Data on Ti2Se3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1654921.
The Materials Project. Materials Data on Ti2Se3 by Materials Project. United States. doi:https://doi.org/10.17188/1654921
The Materials Project. 2020.
"Materials Data on Ti2Se3 by Materials Project". United States. doi:https://doi.org/10.17188/1654921. https://www.osti.gov/servlets/purl/1654921. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1654921,
title = {Materials Data on Ti2Se3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti2Se3 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. there are three inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six equivalent Se2- atoms to form a mixture of corner, edge, and face-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are three shorter (2.59 Å) and three longer (2.62 Å) Ti–Se bond lengths. In the second Ti3+ site, Ti3+ is bonded to six equivalent Se2- atoms to form a mixture of corner and edge-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ti–Se bond lengths are 2.58 Å. In the third Ti3+ site, Ti3+ is bonded to six equivalent Se2- atoms to form a mixture of corner and face-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ti–Se bond lengths are 2.58 Å. Se2- is bonded in a rectangular see-saw-like geometry to four Ti3+ atoms.},
doi = {10.17188/1654921},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}