U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on ErFeC6N6O5 by Materials Project
Abstract
FeErC6N6O5 crystallizes in the hexagonal P6_3/m space group. The structure is two-dimensional and consists of two iron molecules and two ErC6N6O5 sheets oriented in the (0, 0, 1) direction. In each ErC6N6O5 sheet, Er3+ is bonded in a 6-coordinate geometry to six equivalent N3- and three equivalent O2- atoms. All Er–N bond lengths are 2.35 Å. All Er–O bond lengths are 2.92 Å. C+3.67+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a distorted linear geometry to one Er3+, one C+3.67+, and two equivalent O2- atoms. There are one shorter (2.93 Å) and one longer (3.02 Å) N–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to one Er3+, four equivalent N3-, and two equivalent O2- atoms. Both O–O bond lengths are 1.92 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent O2- atoms.
- Publication Date:
- Other Number(s):
- mp-1213524
- 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; C-Er-Fe-N-O; ErFeC6N6O5; crystal structure
- OSTI Identifier:
- 1719635
- DOI:
- https://doi.org/10.17188/1719635
Citation Formats
Materials Data on ErFeC6N6O5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1719635.
Materials Data on ErFeC6N6O5 by Materials Project. United States. doi:https://doi.org/10.17188/1719635
2020.
"Materials Data on ErFeC6N6O5 by Materials Project". United States. doi:https://doi.org/10.17188/1719635. https://www.osti.gov/servlets/purl/1719635. Pub date:Thu Apr 30 04:00:00 UTC 2020
@article{osti_1719635,
title = {Materials Data on ErFeC6N6O5 by Materials Project},
abstractNote = {FeErC6N6O5 crystallizes in the hexagonal P6_3/m space group. The structure is two-dimensional and consists of two iron molecules and two ErC6N6O5 sheets oriented in the (0, 0, 1) direction. In each ErC6N6O5 sheet, Er3+ is bonded in a 6-coordinate geometry to six equivalent N3- and three equivalent O2- atoms. All Er–N bond lengths are 2.35 Å. All Er–O bond lengths are 2.92 Å. C+3.67+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a distorted linear geometry to one Er3+, one C+3.67+, and two equivalent O2- atoms. There are one shorter (2.93 Å) and one longer (3.02 Å) N–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to one Er3+, four equivalent N3-, and two equivalent O2- atoms. Both O–O bond lengths are 1.92 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent O2- atoms.},
doi = {10.17188/1719635},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}