Materials Data on Ca2FeN2 by Materials Project
Abstract
Ca2FeN2 crystallizes in the monoclinic C2/m 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 corner and edge-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.45–2.72 Å. In the second Ca2+ site, Ca2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.34–2.54 Å. Fe2+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are a spread of Fe–N bond distances ranging from 1.81–1.87 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ca2+ and one Fe2+ atom to form a mixture of corner and edge-sharing NCa5Fe octahedra. The corner-sharing octahedra tilt angles range from 5–37°. In the second N3- site, N3- is bonded to four Ca2+ and two equivalent Fe2+ atoms to form a mixture of distorted corner and edge-sharing NCa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 5–37°.
- Authors:
- Publication Date:
- Other Number(s):
- mp-28770
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Ca2FeN2; Ca-Fe-N
- OSTI Identifier:
- 1202828
- DOI:
- https://doi.org/10.17188/1202828
Citation Formats
The Materials Project. Materials Data on Ca2FeN2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1202828.
The Materials Project. Materials Data on Ca2FeN2 by Materials Project. United States. doi:https://doi.org/10.17188/1202828
The Materials Project. 2020.
"Materials Data on Ca2FeN2 by Materials Project". United States. doi:https://doi.org/10.17188/1202828. https://www.osti.gov/servlets/purl/1202828. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1202828,
title = {Materials Data on Ca2FeN2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2FeN2 crystallizes in the monoclinic C2/m 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 corner and edge-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.45–2.72 Å. In the second Ca2+ site, Ca2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.34–2.54 Å. Fe2+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are a spread of Fe–N bond distances ranging from 1.81–1.87 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ca2+ and one Fe2+ atom to form a mixture of corner and edge-sharing NCa5Fe octahedra. The corner-sharing octahedra tilt angles range from 5–37°. In the second N3- site, N3- is bonded to four Ca2+ and two equivalent Fe2+ atoms to form a mixture of distorted corner and edge-sharing NCa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 5–37°.},
doi = {10.17188/1202828},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jul 16 00:00:00 EDT 2020},
month = {Thu Jul 16 00:00:00 EDT 2020}
}