U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ti2ZnN by Materials Project
Abstract
Ti2ZnN crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a rectangular see-saw-like geometry to one Zn and four equivalent N atoms. The Ti–Zn bond length is 2.80 Å. There are two shorter (2.08 Å) and two longer (2.11 Å) Ti–N bond lengths. In the second Ti site, Ti is bonded in an L-shaped geometry to six equivalent Zn and two equivalent N atoms. There are four shorter (2.83 Å) and two longer (2.94 Å) Ti–Zn bond lengths. Both Ti–N bond lengths are 2.07 Å. Zn is bonded in a 11-coordinate geometry to seven Ti and four equivalent Zn atoms. There are two shorter (2.50 Å) and two longer (2.99 Å) Zn–Zn bond lengths. N is bonded to six Ti atoms to form a mixture of corner and edge-sharing NTi6 octahedra. The corner-sharing octahedral tilt angles are 10°.
- Publication Date:
- Other Number(s):
- mp-1014227
- 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; crystal structure; N-Ti-Zn; Ti2ZnN
- OSTI Identifier:
- 1337303
- DOI:
- https://doi.org/10.17188/1337303
Citation Formats
Materials Data on Ti2ZnN by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1337303.
Materials Data on Ti2ZnN by Materials Project. United States. doi:https://doi.org/10.17188/1337303
2020.
"Materials Data on Ti2ZnN by Materials Project". United States. doi:https://doi.org/10.17188/1337303. https://www.osti.gov/servlets/purl/1337303. Pub date:Wed Jul 22 20:00:00 EDT 2020
@article{osti_1337303,
title = {Materials Data on Ti2ZnN by Materials Project},
abstractNote = {Ti2ZnN crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a rectangular see-saw-like geometry to one Zn and four equivalent N atoms. The Ti–Zn bond length is 2.80 Å. There are two shorter (2.08 Å) and two longer (2.11 Å) Ti–N bond lengths. In the second Ti site, Ti is bonded in an L-shaped geometry to six equivalent Zn and two equivalent N atoms. There are four shorter (2.83 Å) and two longer (2.94 Å) Ti–Zn bond lengths. Both Ti–N bond lengths are 2.07 Å. Zn is bonded in a 11-coordinate geometry to seven Ti and four equivalent Zn atoms. There are two shorter (2.50 Å) and two longer (2.99 Å) Zn–Zn bond lengths. N is bonded to six Ti atoms to form a mixture of corner and edge-sharing NTi6 octahedra. The corner-sharing octahedral tilt angles are 10°.},
doi = {10.17188/1337303},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}