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Title: Materials Data on Na2Cu4H5(SO5)4 by Materials Project

Abstract

Na2Cu4H5(SO5)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.50–2.80 Å. In the second Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.51–2.78 Å. There are two inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four SO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.87–2.54 Å. In the second Cu+2.25+ site, Cu+2.25+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four SO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.91–2.45 Å. 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 0.99 Å. In themore » 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 linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Cu+2.25+, and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu+2.25+, and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Cu+2.25+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cu+2.25+ and one H1+ atom. In the sixth O2- site, O2- is bonded to two Cu+2.25+ and two H1+ atoms to form distorted corner-sharing OCu2H2 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Cu+2.25+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Cu+2.25+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu+2.25+, and one S6+ atom.« less

Publication Date:
Other Number(s):
mp-1173785
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; Na2Cu4H5(SO5)4; Cu-H-Na-O-S
OSTI Identifier:
1685385
DOI:
https://doi.org/10.17188/1685385

Citation Formats

The Materials Project. Materials Data on Na2Cu4H5(SO5)4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1685385.
The Materials Project. Materials Data on Na2Cu4H5(SO5)4 by Materials Project. United States. doi:https://doi.org/10.17188/1685385
The Materials Project. 2019. "Materials Data on Na2Cu4H5(SO5)4 by Materials Project". United States. doi:https://doi.org/10.17188/1685385. https://www.osti.gov/servlets/purl/1685385. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1685385,
title = {Materials Data on Na2Cu4H5(SO5)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2Cu4H5(SO5)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.50–2.80 Å. In the second Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.51–2.78 Å. There are two inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four SO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.87–2.54 Å. In the second Cu+2.25+ site, Cu+2.25+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four SO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.91–2.45 Å. 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Cu+2.25+, and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu+2.25+, and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Cu+2.25+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cu+2.25+ and one H1+ atom. In the sixth O2- site, O2- is bonded to two Cu+2.25+ and two H1+ atoms to form distorted corner-sharing OCu2H2 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Cu+2.25+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Cu+2.25+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu+2.25+, and one S6+ atom.},
doi = {10.17188/1685385},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}