U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on FeH12C4(N9O2)2 by Materials Project
Abstract
FeC4H12(N9O2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one FeC4H12(N9O2)2 sheet oriented in the (2, 0, -1) direction. Fe2+ is bonded in an octahedral geometry to four N+1.22- and two equivalent O2- atoms. There are two shorter (2.17 Å) and two longer (2.20 Å) Fe–N bond lengths. Both Fe–O bond lengths are 2.20 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N+1.22- atoms. There is two shorter (1.35 Å) and one longer (1.38 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N+1.22- atoms. There is two shorter (1.35 Å) and one longer (1.36 Å) C–N bond length. There are nine inequivalent N+1.22- sites. In the first N+1.22- site, N+1.22- is bonded in a distorted water-like geometry to one C4+ and one N+1.22- atom. The N–N bond length is 1.35 Å. In the second N+1.22- site, N+1.22- is bonded in a water-like geometry to two N+1.22- atoms. There is one shorter (1.29 Å) and one longer (1.35 Å) N–N bond length. In the third N+1.22- site, N+1.22- is bondedmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1213436
- 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; FeH12C4(N9O2)2; C-Fe-H-N-O
- OSTI Identifier:
- 1728377
- DOI:
- https://doi.org/10.17188/1728377
Citation Formats
The Materials Project. Materials Data on FeH12C4(N9O2)2 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1728377.
The Materials Project. Materials Data on FeH12C4(N9O2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1728377
The Materials Project. 2019.
"Materials Data on FeH12C4(N9O2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1728377. https://www.osti.gov/servlets/purl/1728377. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1728377,
title = {Materials Data on FeH12C4(N9O2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {FeC4H12(N9O2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one FeC4H12(N9O2)2 sheet oriented in the (2, 0, -1) direction. Fe2+ is bonded in an octahedral geometry to four N+1.22- and two equivalent O2- atoms. There are two shorter (2.17 Å) and two longer (2.20 Å) Fe–N bond lengths. Both Fe–O bond lengths are 2.20 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N+1.22- atoms. There is two shorter (1.35 Å) and one longer (1.38 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N+1.22- atoms. There is two shorter (1.35 Å) and one longer (1.36 Å) C–N bond length. There are nine inequivalent N+1.22- sites. In the first N+1.22- site, N+1.22- is bonded in a distorted water-like geometry to one C4+ and one N+1.22- atom. The N–N bond length is 1.35 Å. In the second N+1.22- site, N+1.22- is bonded in a water-like geometry to two N+1.22- atoms. There is one shorter (1.29 Å) and one longer (1.35 Å) N–N bond length. In the third N+1.22- site, N+1.22- is bonded in a water-like geometry to two N+1.22- atoms. The N–N bond length is 1.36 Å. In the fourth N+1.22- site, N+1.22- is bonded in a 3-coordinate geometry to one Fe2+, one C4+, and one N+1.22- atom. The N–N bond length is 1.35 Å. In the fifth N+1.22- site, N+1.22- is bonded in a 3-coordinate geometry to one Fe2+, one C4+, and one N+1.22- atom. In the sixth N+1.22- site, N+1.22- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.05 Å. In the seventh N+1.22- site, N+1.22- is bonded in a 3-coordinate geometry to one C4+, one N+1.22-, and one H1+ atom. The N–H bond length is 1.07 Å. In the eighth N+1.22- site, N+1.22- is bonded in a distorted water-like geometry to two N+1.22- atoms. The N–N bond length is 1.31 Å. In the ninth N+1.22- site, N+1.22- is bonded in a distorted trigonal planar geometry to two N+1.22- and one H1+ atom. The N–H bond length is 1.69 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two N+1.22- atoms. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a distorted linear geometry to one N+1.22- and one O2- atom. The H–O bond length is 1.67 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Fe2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms.},
doi = {10.17188/1728377},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}