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Title: Materials Data on Na4CrO3 by Materials Project

Abstract

Na4CrO3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a trigonal planar geometry to three O2- atoms. There are one shorter (2.26 Å) and two longer (2.32 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.32–2.38 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.39–2.60 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.34–2.59 Å. Cr2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Cr–O bond distances ranging from 1.93–2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry tomore » five Na1+ and one Cr2+ atom. In the second O2- site, O2- is bonded to five Na1+ and one Cr2+ atom to form corner-sharing ONa5Cr octahedra. The corner-sharing octahedral tilt angles are 62°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Cr2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-849604
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; Na4CrO3; Cr-Na-O
OSTI Identifier:
1308350
DOI:
https://doi.org/10.17188/1308350

Citation Formats

The Materials Project. Materials Data on Na4CrO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1308350.
The Materials Project. Materials Data on Na4CrO3 by Materials Project. United States. doi:https://doi.org/10.17188/1308350
The Materials Project. 2020. "Materials Data on Na4CrO3 by Materials Project". United States. doi:https://doi.org/10.17188/1308350. https://www.osti.gov/servlets/purl/1308350. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1308350,
title = {Materials Data on Na4CrO3 by Materials Project},
author = {The Materials Project},
abstractNote = {Na4CrO3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a trigonal planar geometry to three O2- atoms. There are one shorter (2.26 Å) and two longer (2.32 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.32–2.38 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.39–2.60 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.34–2.59 Å. Cr2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Cr–O bond distances ranging from 1.93–2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Cr2+ atom. In the second O2- site, O2- is bonded to five Na1+ and one Cr2+ atom to form corner-sharing ONa5Cr octahedra. The corner-sharing octahedral tilt angles are 62°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Cr2+ atom.},
doi = {10.17188/1308350},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}