Title: 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 » 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.« less

Authors:

The Materials Project

Publication Date:

Wed Apr 29 00:00:00 EDT 2020

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)

Contributing Org.:

MIT; UC Berkeley; Duke; U Louvain

OSTI Identifier:

1288277

Report Number(s):

mp-744567

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Resource Type:

Data

Resource Relation:

Related Information: https://materialsproject.org/citing

Country of Publication:

United States

Language:

English

Subject:

36 MATERIALS SCIENCE; crystal structure; Na2NiH6C4N4O3; C-H-N-Na-Ni-O