Materials Data on Na2NiH6C4N4O3 by Materials Project
Abstract
NiNa2C4N4H6O3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of four nickel molecules and one Na2C4N4H6O3 sheet oriented in the (1, 0, 0) direction. In the Na2C4N4H6O3 sheet, there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to two N3- and four O2- atoms to form edge-sharing NaN2O4 octahedra. There are one shorter (2.45 Å) and one longer (2.50 Å) Na–N bond lengths. There are a spread of Na–O bond distances ranging from 2.39–2.50 Å. In the second Na1+ site, Na1+ is bonded to two N3- and four O2- atoms to form edge-sharing NaN2O4 octahedra. There are one shorter (2.47 Å) and one longer (2.50 Å) Na–N bond lengths. There are a spread of Na–O bond distances ranging from 2.38–2.50 Å. In the third Na1+ site, Na1+ is bonded to four N3- and two O2- atoms to form edge-sharing NaN4O2 octahedra. There are a spread of Na–N bond distances ranging from 2.47–2.58 Å. There are one shorter (2.37 Å) and one longer (2.38 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded to four N3- and two equivalent O2- atoms to form edge-sharing NaN4O2 octahedra. There aremore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-744567
- 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; Na2NiH6C4N4O3; C-H-N-Na-Ni-O
- OSTI Identifier:
- 1288277
- DOI:
- https://doi.org/10.17188/1288277
Citation Formats
The Materials Project. Materials Data on Na2NiH6C4N4O3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1288277.
The Materials Project. Materials Data on Na2NiH6C4N4O3 by Materials Project. United States. doi:https://doi.org/10.17188/1288277
The Materials Project. 2020.
"Materials Data on Na2NiH6C4N4O3 by Materials Project". United States. doi:https://doi.org/10.17188/1288277. https://www.osti.gov/servlets/purl/1288277. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1288277,
title = {Materials Data on Na2NiH6C4N4O3 by Materials Project},
author = {The Materials Project},
abstractNote = {NiNa2C4N4H6O3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of four nickel molecules and one Na2C4N4H6O3 sheet oriented in the (1, 0, 0) direction. In the Na2C4N4H6O3 sheet, there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to two N3- and four O2- atoms to form edge-sharing NaN2O4 octahedra. There are one shorter (2.45 Å) and one longer (2.50 Å) Na–N bond lengths. There are a spread of Na–O bond distances ranging from 2.39–2.50 Å. In the second Na1+ site, Na1+ is bonded to two N3- and four O2- atoms to form edge-sharing NaN2O4 octahedra. There are one shorter (2.47 Å) and one longer (2.50 Å) Na–N bond lengths. There are a spread of Na–O bond distances ranging from 2.38–2.50 Å. In the third Na1+ site, Na1+ is bonded to four N3- and two O2- atoms to form edge-sharing NaN4O2 octahedra. There are a spread of Na–N bond distances ranging from 2.47–2.58 Å. There are one shorter (2.37 Å) and one longer (2.38 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded to four N3- and two equivalent O2- atoms to form edge-sharing NaN4O2 octahedra. There are two shorter (2.49 Å) and two longer (2.53 Å) Na–N bond lengths. Both Na–O bond lengths are 2.41 Å. In the fifth Na1+ site, Na1+ is bonded to four N3- and two equivalent O2- atoms to form edge-sharing NaN4O2 octahedra. There are two shorter (2.47 Å) and two longer (2.61 Å) Na–N bond lengths. Both Na–O bond lengths are 2.38 Å. There are eight inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the fourth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fifth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the sixth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the seventh C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the eighth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to two Na1+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one C2+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to two Na1+ and one C2+ atom. In the fourth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one C2+ atom. In the fifth N3- site, N3- is bonded in a 3-coordinate geometry to two Na1+ and one C2+ atom. In the sixth N3- site, N3- is bonded in a distorted water-like geometry to one Na1+ and one C2+ atom. In the seventh N3- site, N3- is bonded in a distorted water-like geometry to one Na1+ and one C2+ atom. In the eighth N3- site, N3- is bonded in a 1-coordinate geometry to two Na1+ and one C2+ atom. There are twelve 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 0.99 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. In the third 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 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 single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the ninth 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 tenth 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 eleventh 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 twelfth 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 six 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 a distorted water-like geometry to two Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms.},
doi = {10.17188/1288277},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}