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

Title: Materials Data on Na2NiH8(SO6)2 by Materials Project

Abstract

Na2NiH8(SO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Na2NiH8(SO6)2 sheet oriented in the (1, 0, 0) direction. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.64 Å. Ni2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (2.03 Å) Ni–O bond length. There are four 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 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 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. S6+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.46–2.21 Å. There aremore » six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ni2+, one S6+, and one O2- atom. The O–O bond length is 1.51 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni2+, and one O2- atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom.« less

Publication Date:
Other Number(s):
mp-1180853
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; Na2NiH8(SO6)2; H-Na-Ni-O-S
OSTI Identifier:
1710666
DOI:
https://doi.org/10.17188/1710666

Citation Formats

The Materials Project. Materials Data on Na2NiH8(SO6)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1710666.
The Materials Project. Materials Data on Na2NiH8(SO6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1710666
The Materials Project. 2019. "Materials Data on Na2NiH8(SO6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1710666. https://www.osti.gov/servlets/purl/1710666. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1710666,
title = {Materials Data on Na2NiH8(SO6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2NiH8(SO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Na2NiH8(SO6)2 sheet oriented in the (1, 0, 0) direction. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.64 Å. Ni2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (2.03 Å) Ni–O bond length. There are four 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 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 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. S6+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.46–2.21 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ni2+, one S6+, and one O2- atom. The O–O bond length is 1.51 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni2+, and one O2- atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom.},
doi = {10.17188/1710666},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}