DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on NaH2C2N3O by Materials Project

Abstract

NaC2N3H2O crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Na1+ is bonded to four N3- and two equivalent O2- atoms to form distorted face-sharing NaN4O2 octahedra. There are two shorter (2.44 Å) and two longer (2.61 Å) Na–N bond lengths. Both Na–O bond lengths are 2.44 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.35 Å) and one longer (1.37 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.30 Å) C–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one C4+ atom. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent C4+ atoms. In the third N3- site, N3- is bonded to two equivalent Na1+ and two C4+ atoms to form distorted corner-sharing NNa2C2 tetrahedra. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in amore » single-bond geometry to one O2- atom. The H–O bond length is 1.01 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. O2- is bonded in a water-like geometry to two equivalent Na1+ and two H1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-758632
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; NaH2C2N3O; C-H-N-Na-O
OSTI Identifier:
1291119
DOI:
https://doi.org/10.17188/1291119

Citation Formats

The Materials Project. Materials Data on NaH2C2N3O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291119.
The Materials Project. Materials Data on NaH2C2N3O by Materials Project. United States. doi:https://doi.org/10.17188/1291119
The Materials Project. 2020. "Materials Data on NaH2C2N3O by Materials Project". United States. doi:https://doi.org/10.17188/1291119. https://www.osti.gov/servlets/purl/1291119. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1291119,
title = {Materials Data on NaH2C2N3O by Materials Project},
author = {The Materials Project},
abstractNote = {NaC2N3H2O crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Na1+ is bonded to four N3- and two equivalent O2- atoms to form distorted face-sharing NaN4O2 octahedra. There are two shorter (2.44 Å) and two longer (2.61 Å) Na–N bond lengths. Both Na–O bond lengths are 2.44 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.35 Å) and one longer (1.37 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.30 Å) C–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one C4+ atom. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent C4+ atoms. In the third N3- site, N3- is bonded to two equivalent Na1+ and two C4+ atoms to form distorted corner-sharing NNa2C2 tetrahedra. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 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. O2- is bonded in a water-like geometry to two equivalent Na1+ and two H1+ atoms.},
doi = {10.17188/1291119},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}