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Title: Materials Data on Na2FeH4C5(N2O)3 by Materials Project

Abstract

Na2FeC5H4(N2O)3 crystallizes in the orthorhombic Pnnm space group. The structure is two-dimensional and consists of two Na2FeC5H4(N2O)3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a water-like geometry to two equivalent O2- atoms. Both Na–O bond lengths are 2.34 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to two equivalent N3- and two equivalent O2- atoms. Both Na–N bond lengths are 2.73 Å. Both Na–O bond lengths are 2.82 Å. Fe2+ is bonded in a single-bond geometry to one C+3.20+ and one N3- atom. The Fe–C bond length is 2.01 Å. The Fe–N bond length is 1.81 Å. There are three inequivalent C+3.20+ sites. In the first C+3.20+ site, C+3.20+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) C–N bond length. In the second C+3.20+ site, C+3.20+ is bonded in a 2-coordinate geometry to one Fe2+ and one C+3.20+ atom. The C–C bond length is 1.25 Å. In the third C+3.20+ site, C+3.20+ is bonded in a distorted T-shaped geometry to two N3- and one O2- atom.more » There is one shorter (1.35 Å) and one longer (1.38 Å) C–N bond length. The C–O bond length is 1.43 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent C+3.20+ and one N3- atom. The N–N bond length is 1.31 Å. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to one C+3.20+ and one H1+ atom. The N–H bond length is 1.60 Å. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to one Na1+ and two C+3.20+ atoms. In the fourth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one N3- atom. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to one N3- and one O2- atom. The H–O bond length is 1.02 Å. 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. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in an L-shaped geometry to two equivalent C+3.20+ atoms.« less

Publication Date:
Other Number(s):
mp-1182575
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Na2FeH4C5(N2O)3; C-Fe-H-N-Na-O
OSTI Identifier:
1662153
DOI:
https://doi.org/10.17188/1662153

Citation Formats

The Materials Project. Materials Data on Na2FeH4C5(N2O)3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1662153.
The Materials Project. Materials Data on Na2FeH4C5(N2O)3 by Materials Project. United States. doi:https://doi.org/10.17188/1662153
The Materials Project. 2019. "Materials Data on Na2FeH4C5(N2O)3 by Materials Project". United States. doi:https://doi.org/10.17188/1662153. https://www.osti.gov/servlets/purl/1662153. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1662153,
title = {Materials Data on Na2FeH4C5(N2O)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2FeC5H4(N2O)3 crystallizes in the orthorhombic Pnnm space group. The structure is two-dimensional and consists of two Na2FeC5H4(N2O)3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a water-like geometry to two equivalent O2- atoms. Both Na–O bond lengths are 2.34 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to two equivalent N3- and two equivalent O2- atoms. Both Na–N bond lengths are 2.73 Å. Both Na–O bond lengths are 2.82 Å. Fe2+ is bonded in a single-bond geometry to one C+3.20+ and one N3- atom. The Fe–C bond length is 2.01 Å. The Fe–N bond length is 1.81 Å. There are three inequivalent C+3.20+ sites. In the first C+3.20+ site, C+3.20+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) C–N bond length. In the second C+3.20+ site, C+3.20+ is bonded in a 2-coordinate geometry to one Fe2+ and one C+3.20+ atom. The C–C bond length is 1.25 Å. In the third C+3.20+ site, C+3.20+ is bonded in a distorted T-shaped geometry to two N3- and one O2- atom. There is one shorter (1.35 Å) and one longer (1.38 Å) C–N bond length. The C–O bond length is 1.43 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent C+3.20+ and one N3- atom. The N–N bond length is 1.31 Å. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to one C+3.20+ and one H1+ atom. The N–H bond length is 1.60 Å. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to one Na1+ and two C+3.20+ atoms. In the fourth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one N3- atom. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to one N3- and one O2- atom. The H–O bond length is 1.02 Å. 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. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in an L-shaped geometry to two equivalent C+3.20+ atoms.},
doi = {10.17188/1662153},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}