U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca3N2 by Materials Project
Abstract
Ca3N2 is Corundum-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four equivalent N3- atoms to form a mixture of distorted edge and corner-sharing CaN4 tetrahedra. There are a spread of Ca–N bond distances ranging from 2.42–2.59 Å. In the second Ca2+ site, Ca2+ is bonded to four equivalent N3- atoms to form a mixture of distorted edge and corner-sharing CaN4 trigonal pyramids. There are two shorter (2.41 Å) and two longer (2.50 Å) Ca–N bond lengths. N3- is bonded to six Ca2+ atoms to form a mixture of distorted edge, face, and corner-sharing NCa6 octahedra. The corner-sharing octahedra tilt angles range from 50–71°.
- Publication Date:
- Other Number(s):
- mp-568293
- 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; Ca-N; Ca3N2; crystal structure
- OSTI Identifier:
- 1274347
- DOI:
- https://doi.org/10.17188/1274347
Citation Formats
Materials Data on Ca3N2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1274347.
Materials Data on Ca3N2 by Materials Project. United States. doi:https://doi.org/10.17188/1274347
2020.
"Materials Data on Ca3N2 by Materials Project". United States. doi:https://doi.org/10.17188/1274347. https://www.osti.gov/servlets/purl/1274347. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1274347,
title = {Materials Data on Ca3N2 by Materials Project},
abstractNote = {Ca3N2 is Corundum-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four equivalent N3- atoms to form a mixture of distorted edge and corner-sharing CaN4 tetrahedra. There are a spread of Ca–N bond distances ranging from 2.42–2.59 Å. In the second Ca2+ site, Ca2+ is bonded to four equivalent N3- atoms to form a mixture of distorted edge and corner-sharing CaN4 trigonal pyramids. There are two shorter (2.41 Å) and two longer (2.50 Å) Ca–N bond lengths. N3- is bonded to six Ca2+ atoms to form a mixture of distorted edge, face, and corner-sharing NCa6 octahedra. The corner-sharing octahedra tilt angles range from 50–71°.},
doi = {10.17188/1274347},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}