U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Zn3N2 by Materials Project
Abstract
Zn3N2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing ZnN4 tetrahedra. There are a spread of Zn–N bond distances ranging from 2.05–2.21 Å. In the second Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Zn–N bond lengths are 1.97 Å. In the third Zn2+ site, Zn2+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing ZnN4 tetrahedra. There are a spread of Zn–N bond distances ranging from 2.06–2.20 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Zn2+ atoms to form NZn5 trigonal bipyramids that share corners with six equivalent NZn6 octahedra and corners with six equivalent NZn5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–67°. In the second N3- site, N3- is bonded to six Zn2+ atoms to form distorted NZn6 octahedra that share corners with six equivalent NZn5 trigonal bipyramids and edges with six equivalent NZn6 octahedra.
- Publication Date:
- Other Number(s):
- mp-754553
- 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-Zn; Zn3N2; crystal structure
- OSTI Identifier:
- 1289472
- DOI:
- https://doi.org/10.17188/1289472
Citation Formats
Materials Data on Zn3N2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1289472.
Materials Data on Zn3N2 by Materials Project. United States. doi:https://doi.org/10.17188/1289472
2020.
"Materials Data on Zn3N2 by Materials Project". United States. doi:https://doi.org/10.17188/1289472. https://www.osti.gov/servlets/purl/1289472. Pub date:Mon Jul 20 04:00:00 UTC 2020
@article{osti_1289472,
title = {Materials Data on Zn3N2 by Materials Project},
abstractNote = {Zn3N2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing ZnN4 tetrahedra. There are a spread of Zn–N bond distances ranging from 2.05–2.21 Å. In the second Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Zn–N bond lengths are 1.97 Å. In the third Zn2+ site, Zn2+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing ZnN4 tetrahedra. There are a spread of Zn–N bond distances ranging from 2.06–2.20 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Zn2+ atoms to form NZn5 trigonal bipyramids that share corners with six equivalent NZn6 octahedra and corners with six equivalent NZn5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–67°. In the second N3- site, N3- is bonded to six Zn2+ atoms to form distorted NZn6 octahedra that share corners with six equivalent NZn5 trigonal bipyramids and edges with six equivalent NZn6 octahedra.},
doi = {10.17188/1289472},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}