U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca3VN3 by Materials Project
Abstract
Ca3VN3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of distorted edge and corner-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.45–2.84 Å. In the second Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of edge and corner-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.45–2.62 Å. V3+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.82 Å) and one longer (1.83 Å) V–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ca2+ and one V3+ atom to form a mixture of distorted edge and corner-sharing NCa5V octahedra. The corner-sharing octahedra tilt angles range from 7–50°. In the second N3- site, N3- is bonded to five Ca2+ and one V3+ atom to form a mixture of edge and corner-sharing NCa5V octahedra. The corner-sharing octahedral tilt angles are 9°.
- Publication Date:
- Other Number(s):
- mp-9029
- 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-V; Ca3VN3; crystal structure
- OSTI Identifier:
- 1312928
- DOI:
- https://doi.org/10.17188/1312928
Citation Formats
Materials Data on Ca3VN3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1312928.
Materials Data on Ca3VN3 by Materials Project. United States. doi:https://doi.org/10.17188/1312928
2020.
"Materials Data on Ca3VN3 by Materials Project". United States. doi:https://doi.org/10.17188/1312928. https://www.osti.gov/servlets/purl/1312928. Pub date:Fri Jul 17 04:00:00 UTC 2020
@article{osti_1312928,
title = {Materials Data on Ca3VN3 by Materials Project},
abstractNote = {Ca3VN3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of distorted edge and corner-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.45–2.84 Å. In the second Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of edge and corner-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.45–2.62 Å. V3+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.82 Å) and one longer (1.83 Å) V–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ca2+ and one V3+ atom to form a mixture of distorted edge and corner-sharing NCa5V octahedra. The corner-sharing octahedra tilt angles range from 7–50°. In the second N3- site, N3- is bonded to five Ca2+ and one V3+ atom to form a mixture of edge and corner-sharing NCa5V octahedra. The corner-sharing octahedral tilt angles are 9°.},
doi = {10.17188/1312928},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}