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Title: Materials Data on Na2H5RuN5O12 by Materials Project

Abstract

Na2RuN5H5O12 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Na2RuN5H5O12 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.62 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.44 Å. Ru4+ is bonded in a linear geometry to one N+2.60+ and one O2- atom. The Ru–N bond length is 1.77 Å. The Ru–O bond length is 1.99 Å. There are three inequivalent N+2.60+ sites. In the first N+2.60+ site, N+2.60+ is bonded in a linear geometry to one Ru4+ and one O2- atom. The N–O bond length is 1.16 Å. In the second N+2.60+ site, N+2.60+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. In the third N+2.60+ site, N+2.60+ is bonded in a bent 120 degrees geometry to two O2- atoms. Theremore » is one shorter (1.24 Å) and one longer (1.26 Å) N–O bond length. There are three 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 0.98 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. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Na1+ and one N+2.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+2.60+ atom. 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 one Na1+ and one N+2.60+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, one Ru4+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N+2.60+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N+2.60+ atom.« less

Publication Date:
Other Number(s):
mp-707508
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; Na2H5RuN5O12; H-N-Na-O-Ru
OSTI Identifier:
1286433
DOI:
https://doi.org/10.17188/1286433

Citation Formats

The Materials Project. Materials Data on Na2H5RuN5O12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286433.
The Materials Project. Materials Data on Na2H5RuN5O12 by Materials Project. United States. doi:https://doi.org/10.17188/1286433
The Materials Project. 2020. "Materials Data on Na2H5RuN5O12 by Materials Project". United States. doi:https://doi.org/10.17188/1286433. https://www.osti.gov/servlets/purl/1286433. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1286433,
title = {Materials Data on Na2H5RuN5O12 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2RuN5H5O12 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Na2RuN5H5O12 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.62 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.44 Å. Ru4+ is bonded in a linear geometry to one N+2.60+ and one O2- atom. The Ru–N bond length is 1.77 Å. The Ru–O bond length is 1.99 Å. There are three inequivalent N+2.60+ sites. In the first N+2.60+ site, N+2.60+ is bonded in a linear geometry to one Ru4+ and one O2- atom. The N–O bond length is 1.16 Å. In the second N+2.60+ site, N+2.60+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. In the third N+2.60+ site, N+2.60+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.26 Å) N–O bond length. There are three 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 0.98 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. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Na1+ and one N+2.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+2.60+ atom. 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 one Na1+ and one N+2.60+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, one Ru4+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N+2.60+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N+2.60+ atom.},
doi = {10.17188/1286433},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}