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Title: Materials Data on NaCr4O12 by Materials Project

Abstract

NaCr4O12 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.50–2.59 Å. There are two inequivalent Cr+5.75+ sites. In the first Cr+5.75+ site, Cr+5.75+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.60–1.78 Å. In the second Cr+5.75+ site, Cr+5.75+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.61–1.83 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Cr+5.75+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Cr+5.75+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.75+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Cr+5.75+ atom. In the fifth O2- site, O2- is bonded in a distortedmore » single-bond geometry to one Na1+ and one Cr+5.75+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cr+5.75+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cr+5.75+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-850999
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; NaCr4O12; Cr-Na-O
OSTI Identifier:
1308896
DOI:
https://doi.org/10.17188/1308896

Citation Formats

The Materials Project. Materials Data on NaCr4O12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1308896.
The Materials Project. Materials Data on NaCr4O12 by Materials Project. United States. doi:https://doi.org/10.17188/1308896
The Materials Project. 2020. "Materials Data on NaCr4O12 by Materials Project". United States. doi:https://doi.org/10.17188/1308896. https://www.osti.gov/servlets/purl/1308896. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1308896,
title = {Materials Data on NaCr4O12 by Materials Project},
author = {The Materials Project},
abstractNote = {NaCr4O12 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.50–2.59 Å. There are two inequivalent Cr+5.75+ sites. In the first Cr+5.75+ site, Cr+5.75+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.60–1.78 Å. In the second Cr+5.75+ site, Cr+5.75+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.61–1.83 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Cr+5.75+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Cr+5.75+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.75+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Cr+5.75+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one Cr+5.75+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cr+5.75+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cr+5.75+ atoms.},
doi = {10.17188/1308896},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}