U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca7InN4 by Materials Project
Abstract
Ca7InN4 is zeta iron carbide-derived structured and crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted trigonal planar geometry to one In and three N atoms. The Ca–In bond length is 3.76 Å. There are two shorter (2.35 Å) and one longer (2.44 Å) Ca–N bond lengths. In the second Ca site, Ca is bonded to six N atoms to form edge-sharing CaN6 octahedra. There are two shorter (2.63 Å) and four longer (2.66 Å) Ca–N bond lengths. In the third Ca site, Ca is bonded in a distorted trigonal non-coplanar geometry to one In and three N atoms. The Ca–In bond length is 3.59 Å. There are one shorter (2.39 Å) and two longer (2.40 Å) Ca–N bond lengths. In the fourth Ca site, Ca is bonded in a distorted trigonal non-coplanar geometry to one In and three N atoms. The Ca–In bond length is 3.59 Å. There are a spread of Ca–N bond distances ranging from 2.37–2.41 Å. In is bonded in a 12-coordinate geometry to six Ca atoms. There are two inequivalent N sites. In the first Nmore »
- Publication Date:
- Other Number(s):
- mp-1227664
- 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-In-N; Ca7InN4; crystal structure
- OSTI Identifier:
- 1700157
- DOI:
- https://doi.org/10.17188/1700157
Citation Formats
Materials Data on Ca7InN4 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1700157.
Materials Data on Ca7InN4 by Materials Project. United States. doi:https://doi.org/10.17188/1700157
2019.
"Materials Data on Ca7InN4 by Materials Project". United States. doi:https://doi.org/10.17188/1700157. https://www.osti.gov/servlets/purl/1700157. Pub date:Sat Jan 12 23:00:00 EST 2019
@article{osti_1700157,
title = {Materials Data on Ca7InN4 by Materials Project},
abstractNote = {Ca7InN4 is zeta iron carbide-derived structured and crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted trigonal planar geometry to one In and three N atoms. The Ca–In bond length is 3.76 Å. There are two shorter (2.35 Å) and one longer (2.44 Å) Ca–N bond lengths. In the second Ca site, Ca is bonded to six N atoms to form edge-sharing CaN6 octahedra. There are two shorter (2.63 Å) and four longer (2.66 Å) Ca–N bond lengths. In the third Ca site, Ca is bonded in a distorted trigonal non-coplanar geometry to one In and three N atoms. The Ca–In bond length is 3.59 Å. There are one shorter (2.39 Å) and two longer (2.40 Å) Ca–N bond lengths. In the fourth Ca site, Ca is bonded in a distorted trigonal non-coplanar geometry to one In and three N atoms. The Ca–In bond length is 3.59 Å. There are a spread of Ca–N bond distances ranging from 2.37–2.41 Å. In is bonded in a 12-coordinate geometry to six Ca atoms. There are two inequivalent N sites. In the first N site, N is bonded to six Ca atoms to form a mixture of edge and corner-sharing NCa6 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the second N site, N is bonded to six Ca atoms to form a mixture of edge and corner-sharing NCa6 octahedra. The corner-sharing octahedra tilt angles range from 0–52°.},
doi = {10.17188/1700157},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}