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Title: Materials Data on Na4CrH8SO7 by Materials Project

Abstract

Na4CrH8SO7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 1-coordinate geometry to four H1+, one S2-, and five O2- atoms. There are a spread of Na–H bond distances ranging from 2.50–2.66 Å. The Na–S bond length is 3.00 Å. There are a spread of Na–O bond distances ranging from 2.31–2.57 Å. In the second Na1+ site, Na1+ is bonded in a 10-coordinate geometry to four H1+ and six O2- atoms. There are a spread of Na–H bond distances ranging from 2.56–2.64 Å. There are a spread of Na–O bond distances ranging from 2.32–2.54 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to one S2- and four O2- atoms. The Na–S bond length is 3.14 Å. There are a spread of Na–O bond distances ranging from 2.30–2.41 Å. In the fourth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to four H1+ and six O2- atoms. There are a spread of Na–H bond distances ranging from 2.43–2.67 Å. There are a spread of Na–O bond distances ranging from 2.31–2.49 Å. Cr4+ is bonded in an octahedralmore » geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.02–2.08 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to three Na1+ and 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 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two Na1+ and 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 Na1+ and one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to two Na1+ and 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 three Na1+ and one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S2- is bonded in a 3-coordinate geometry to two Na1+ and one S2- atom. The S–S bond length is 2.14 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Cr4+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Cr4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Cr4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Cr4+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Cr4+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Cr4+, and one H1+ atom.« less

Publication Date:
Other Number(s):
mp-775341
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; Na4CrH8SO7; Cr-H-Na-O-S
OSTI Identifier:
1303078
DOI:
https://doi.org/10.17188/1303078

Citation Formats

The Materials Project. Materials Data on Na4CrH8SO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1303078.
The Materials Project. Materials Data on Na4CrH8SO7 by Materials Project. United States. doi:https://doi.org/10.17188/1303078
The Materials Project. 2020. "Materials Data on Na4CrH8SO7 by Materials Project". United States. doi:https://doi.org/10.17188/1303078. https://www.osti.gov/servlets/purl/1303078. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1303078,
title = {Materials Data on Na4CrH8SO7 by Materials Project},
author = {The Materials Project},
abstractNote = {Na4CrH8SO7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 1-coordinate geometry to four H1+, one S2-, and five O2- atoms. There are a spread of Na–H bond distances ranging from 2.50–2.66 Å. The Na–S bond length is 3.00 Å. There are a spread of Na–O bond distances ranging from 2.31–2.57 Å. In the second Na1+ site, Na1+ is bonded in a 10-coordinate geometry to four H1+ and six O2- atoms. There are a spread of Na–H bond distances ranging from 2.56–2.64 Å. There are a spread of Na–O bond distances ranging from 2.32–2.54 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to one S2- and four O2- atoms. The Na–S bond length is 3.14 Å. There are a spread of Na–O bond distances ranging from 2.30–2.41 Å. In the fourth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to four H1+ and six O2- atoms. There are a spread of Na–H bond distances ranging from 2.43–2.67 Å. There are a spread of Na–O bond distances ranging from 2.31–2.49 Å. Cr4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.02–2.08 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to three Na1+ and 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 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two Na1+ and 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 Na1+ and one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to two Na1+ and 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 three Na1+ and one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S2- is bonded in a 3-coordinate geometry to two Na1+ and one S2- atom. The S–S bond length is 2.14 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Cr4+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Cr4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Cr4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Cr4+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Cr4+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Cr4+, and one H1+ atom.},
doi = {10.17188/1303078},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}