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Title: Materials Data on Na5Cu(HO2)2 by Materials Project

Abstract

Na5Cu(HO2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.45 Å. In the second Na1+ site, Na1+ is bonded in a distorted bent 150 degrees geometry to two equivalent O2- atoms. There are one shorter (2.29 Å) and one longer (2.30 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.41–2.61 Å. In the fourth Na1+ site, Na1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.40 Å. Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.80 Å) and one longer (1.83 Å) Cu–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in amore » distorted single-bond geometry to five Na1+ and one H1+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Cu1+ atom. In the third O2- site, O2- is bonded to five Na1+ and one Cu1+ atom to form corner-sharing ONa5Cu octahedra. The corner-sharing octahedral tilt angles are 37°.« less

Authors:
Publication Date:
Other Number(s):
mp-757878
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Na5Cu(HO2)2; Cu-H-Na-O
OSTI Identifier:
1290915
DOI:
https://doi.org/10.17188/1290915

Citation Formats

The Materials Project. Materials Data on Na5Cu(HO2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290915.
The Materials Project. Materials Data on Na5Cu(HO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1290915
The Materials Project. 2020. "Materials Data on Na5Cu(HO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1290915. https://www.osti.gov/servlets/purl/1290915. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1290915,
title = {Materials Data on Na5Cu(HO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Na5Cu(HO2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.45 Å. In the second Na1+ site, Na1+ is bonded in a distorted bent 150 degrees geometry to two equivalent O2- atoms. There are one shorter (2.29 Å) and one longer (2.30 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.41–2.61 Å. In the fourth Na1+ site, Na1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.40 Å. Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.80 Å) and one longer (1.83 Å) Cu–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Na1+ and one H1+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Cu1+ atom. In the third O2- site, O2- is bonded to five Na1+ and one Cu1+ atom to form corner-sharing ONa5Cu octahedra. The corner-sharing octahedral tilt angles are 37°.},
doi = {10.17188/1290915},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}