U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on ZrTiN2 by Materials Project
Abstract
ZrTiN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Zr2+ is bonded to six N3- atoms to form ZrN6 octahedra that share corners with six equivalent ZrN6 octahedra, edges with four equivalent ZrN6 octahedra, and edges with eight equivalent TiN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–N bond lengths are 2.23 Å. Ti4+ is bonded to six N3- atoms to form TiN6 octahedra that share corners with six equivalent TiN6 octahedra, edges with four equivalent TiN6 octahedra, and edges with eight equivalent ZrN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–N bond lengths are 2.23 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Zr2+ and four equivalent Ti4+ atoms to form a mixture of edge and corner-sharing NZr2Ti4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to four equivalent Zr2+ and two equivalent Ti4+ atoms to form NZr4Ti2 octahedra that share corners with six equivalent NZr4Ti2 octahedra and edges with twelve NZr2Ti4 octahedra. The corner-sharing octahedral tilt angles are 0°.
- Publication Date:
- Other Number(s):
- mp-1215180
- 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-Zr; ZrTiN2; crystal structure
- OSTI Identifier:
- 1747144
- DOI:
- https://doi.org/10.17188/1747144
Citation Formats
Materials Data on ZrTiN2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1747144.
Materials Data on ZrTiN2 by Materials Project. United States. doi:https://doi.org/10.17188/1747144
2020.
"Materials Data on ZrTiN2 by Materials Project". United States. doi:https://doi.org/10.17188/1747144. https://www.osti.gov/servlets/purl/1747144. Pub date:Sat May 02 04:00:00 UTC 2020
@article{osti_1747144,
title = {Materials Data on ZrTiN2 by Materials Project},
abstractNote = {ZrTiN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Zr2+ is bonded to six N3- atoms to form ZrN6 octahedra that share corners with six equivalent ZrN6 octahedra, edges with four equivalent ZrN6 octahedra, and edges with eight equivalent TiN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–N bond lengths are 2.23 Å. Ti4+ is bonded to six N3- atoms to form TiN6 octahedra that share corners with six equivalent TiN6 octahedra, edges with four equivalent TiN6 octahedra, and edges with eight equivalent ZrN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–N bond lengths are 2.23 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Zr2+ and four equivalent Ti4+ atoms to form a mixture of edge and corner-sharing NZr2Ti4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to four equivalent Zr2+ and two equivalent Ti4+ atoms to form NZr4Ti2 octahedra that share corners with six equivalent NZr4Ti2 octahedra and edges with twelve NZr2Ti4 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1747144},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}