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Title: Materials Data on Na2H6PtC4N4O3 by Materials Project

Abstract

Na2PtC4N4H6O3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first 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 2.50–2.61 Å. There are one shorter (2.40 Å) and one longer (2.42 Å) Na–O bond lengths. 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 2.42–2.55 Å. In the third Na1+ site, Na1+ is bonded to two N3- and four O2- atoms to form edge-sharing NaN2O4 octahedra. There are one shorter (2.46 Å) and one longer (2.50 Å) Na–N bond lengths. There are a spread of Na–O bond distances ranging from 2.44–2.56 Å. 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 (2.63 Å) Na–N bond lengths. Both Na–O bond lengths are 2.40 Å. In themore » fifth Na1+ site, Na1+ is bonded to four N3- and two equivalent O2- atoms to form edge-sharing NaN4O2 octahedra. There are two shorter (2.52 Å) and two longer (2.54 Å) Na–N bond lengths. Both Na–O bond lengths are 2.43 Å. There are two inequivalent Pt2+ sites. In the first Pt2+ site, Pt2+ is bonded in a distorted rectangular see-saw-like geometry to four C2+ atoms. All Pt–C bond lengths are 1.99 Å. In the second Pt2+ site, Pt2+ is bonded in a rectangular see-saw-like geometry to four C2+ atoms. There is two shorter (1.98 Å) and two longer (1.99 Å) Pt–C bond length. There are eight inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one Pt2+ and one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one Pt2+ and one N3- atom. The C–N bond length is 1.17 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one Pt2+ and one N3- atom. The C–N bond length is 1.18 Å. In the fourth C2+ site, C2+ is bonded in a single-bond geometry to one Pt2+ and one N3- atom. The C–N bond length is 1.17 Å. In the fifth C2+ site, C2+ is bonded in a single-bond geometry to one Pt2+ and one N3- atom. The C–N bond length is 1.18 Å. In the sixth C2+ site, C2+ is bonded in a single-bond geometry to one Pt2+ and one N3- atom. The C–N bond length is 1.17 Å. In the seventh C2+ site, C2+ is bonded in a single-bond geometry to one Pt2+ and 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 Pt2+ and 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 distorted water-like geometry to one Na1+ and one C2+ atom. In the second N3- site, N3- is bonded in a 3-coordinate geometry to two Na1+ and one C2+ atom. In the third N3- site, N3- is bonded in a distorted water-like geometry to one Na1+ and one C2+ atom. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to two Na1+ and one C2+ atom. In the fifth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one C2+ atom. In the sixth N3- site, N3- is bonded in a 3-coordinate geometry to two Na1+ and one C2+ atom. In the seventh N3- site, N3- is bonded in a bent 120 degrees geometry to one Na1+ and one C2+ atom. In the eighth N3- site, N3- is bonded in a 3-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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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 0.97 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 0.97 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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 0.99 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:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-720849
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; Na2H6PtC4N4O3; C-H-N-Na-O-Pt
OSTI Identifier:
1287245
DOI:
10.17188/1287245

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na2H6PtC4N4O3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287245.
Persson, Kristin, & Project, Materials. Materials Data on Na2H6PtC4N4O3 by Materials Project. United States. doi:10.17188/1287245.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Na2H6PtC4N4O3 by Materials Project". United States. doi:10.17188/1287245. https://www.osti.gov/servlets/purl/1287245. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1287245,
title = {Materials Data on Na2H6PtC4N4O3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na2PtC4N4H6O3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first 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 2.50–2.61 Å. There are one shorter (2.40 Å) and one longer (2.42 Å) Na–O bond lengths. 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 2.42–2.55 Å. In the third Na1+ site, Na1+ is bonded to two N3- and four O2- atoms to form edge-sharing NaN2O4 octahedra. There are one shorter (2.46 Å) and one longer (2.50 Å) Na–N bond lengths. There are a spread of Na–O bond distances ranging from 2.44–2.56 Å. 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 (2.63 Å) Na–N bond lengths. Both Na–O bond lengths are 2.40 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 (2.52 Å) and two longer (2.54 Å) Na–N bond lengths. Both Na–O bond lengths are 2.43 Å. There are two inequivalent Pt2+ sites. In the first Pt2+ site, Pt2+ is bonded in a distorted rectangular see-saw-like geometry to four C2+ atoms. All Pt–C bond lengths are 1.99 Å. In the second Pt2+ site, Pt2+ is bonded in a rectangular see-saw-like geometry to four C2+ atoms. There is two shorter (1.98 Å) and two longer (1.99 Å) Pt–C bond length. There are eight inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one Pt2+ and one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one Pt2+ and one N3- atom. The C–N bond length is 1.17 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one Pt2+ and one N3- atom. The C–N bond length is 1.18 Å. In the fourth C2+ site, C2+ is bonded in a single-bond geometry to one Pt2+ and one N3- atom. The C–N bond length is 1.17 Å. In the fifth C2+ site, C2+ is bonded in a single-bond geometry to one Pt2+ and one N3- atom. The C–N bond length is 1.18 Å. In the sixth C2+ site, C2+ is bonded in a single-bond geometry to one Pt2+ and one N3- atom. The C–N bond length is 1.17 Å. In the seventh C2+ site, C2+ is bonded in a single-bond geometry to one Pt2+ and 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 Pt2+ and 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 distorted water-like geometry to one Na1+ and one C2+ atom. In the second N3- site, N3- is bonded in a 3-coordinate geometry to two Na1+ and one C2+ atom. In the third N3- site, N3- is bonded in a distorted water-like geometry to one Na1+ and one C2+ atom. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to two Na1+ and one C2+ atom. In the fifth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one C2+ atom. In the sixth N3- site, N3- is bonded in a 3-coordinate geometry to two Na1+ and one C2+ atom. In the seventh N3- site, N3- is bonded in a bent 120 degrees geometry to one Na1+ and one C2+ atom. In the eighth N3- site, N3- is bonded in a 3-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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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 0.97 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 0.97 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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 0.99 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 = {10.17188/1287245},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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