U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ti3N by Materials Project
Abstract
Ti3N crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to eight Ti and four equivalent N atoms to form distorted TiTi8N4 cuboctahedra that share corners with twelve equivalent TiTi8N4 cuboctahedra, edges with eight equivalent TiTi8N4 cuboctahedra, edges with eight equivalent NTi12 cuboctahedra, faces with four equivalent NTi12 cuboctahedra, and faces with ten equivalent TiTi8N4 cuboctahedra. There are four shorter (2.47 Å) and four longer (2.78 Å) Ti–Ti bond lengths. All Ti–N bond lengths are 2.78 Å. In the second Ti site, Ti is bonded in a square co-planar geometry to eight equivalent Ti and four equivalent N atoms. All Ti–N bond lengths are 2.47 Å. N is bonded to twelve Ti atoms to form NTi12 cuboctahedra that share corners with four equivalent NTi12 cuboctahedra, edges with eight equivalent NTi12 cuboctahedra, edges with sixteen equivalent TiTi8N4 cuboctahedra, faces with four equivalent NTi12 cuboctahedra, and faces with eight equivalent TiTi8N4 cuboctahedra.
- Publication Date:
- Other Number(s):
- mp-980940
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; N-Ti; Ti3N; crystal structure
- OSTI Identifier:
- 1272931
- DOI:
- https://doi.org/10.17188/1272931
Citation Formats
Materials Data on Ti3N by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1272931.
Materials Data on Ti3N by Materials Project. United States. doi:https://doi.org/10.17188/1272931
2020.
"Materials Data on Ti3N by Materials Project". United States. doi:https://doi.org/10.17188/1272931. https://www.osti.gov/servlets/purl/1272931. Pub date:Fri Jul 24 04:00:00 UTC 2020
@article{osti_1272931,
title = {Materials Data on Ti3N by Materials Project},
abstractNote = {Ti3N crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to eight Ti and four equivalent N atoms to form distorted TiTi8N4 cuboctahedra that share corners with twelve equivalent TiTi8N4 cuboctahedra, edges with eight equivalent TiTi8N4 cuboctahedra, edges with eight equivalent NTi12 cuboctahedra, faces with four equivalent NTi12 cuboctahedra, and faces with ten equivalent TiTi8N4 cuboctahedra. There are four shorter (2.47 Å) and four longer (2.78 Å) Ti–Ti bond lengths. All Ti–N bond lengths are 2.78 Å. In the second Ti site, Ti is bonded in a square co-planar geometry to eight equivalent Ti and four equivalent N atoms. All Ti–N bond lengths are 2.47 Å. N is bonded to twelve Ti atoms to form NTi12 cuboctahedra that share corners with four equivalent NTi12 cuboctahedra, edges with eight equivalent NTi12 cuboctahedra, edges with sixteen equivalent TiTi8N4 cuboctahedra, faces with four equivalent NTi12 cuboctahedra, and faces with eight equivalent TiTi8N4 cuboctahedra.},
doi = {10.17188/1272931},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}