U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ti(NbSe2)2 by Materials Project
Abstract
Ti(NbSe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti4+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with twelve equivalent NbSe6 octahedra, edges with two equivalent TiSe6 octahedra, and faces with two equivalent NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are two shorter (2.58 Å) and four longer (2.65 Å) Ti–Se bond lengths. Nb2+ is bonded to six Se2- atoms to form distorted NbSe6 octahedra that share corners with six equivalent TiSe6 octahedra, edges with six equivalent NbSe6 octahedra, and a faceface with one TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Nb–Se bond distances ranging from 2.59–2.87 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ti4+ and three equivalent Nb2+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to one Ti4+ and three equivalent Nb2+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1025291
- 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; Ti(NbSe2)2; Nb-Se-Ti
- OSTI Identifier:
- 1355528
- DOI:
- https://doi.org/10.17188/1355528
Citation Formats
The Materials Project. Materials Data on Ti(NbSe2)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1355528.
The Materials Project. Materials Data on Ti(NbSe2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1355528
The Materials Project. 2020.
"Materials Data on Ti(NbSe2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1355528. https://www.osti.gov/servlets/purl/1355528. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1355528,
title = {Materials Data on Ti(NbSe2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti(NbSe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti4+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with twelve equivalent NbSe6 octahedra, edges with two equivalent TiSe6 octahedra, and faces with two equivalent NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are two shorter (2.58 Å) and four longer (2.65 Å) Ti–Se bond lengths. Nb2+ is bonded to six Se2- atoms to form distorted NbSe6 octahedra that share corners with six equivalent TiSe6 octahedra, edges with six equivalent NbSe6 octahedra, and a faceface with one TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Nb–Se bond distances ranging from 2.59–2.87 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ti4+ and three equivalent Nb2+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to one Ti4+ and three equivalent Nb2+ atoms.},
doi = {10.17188/1355528},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}