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Title: Materials Data on RbNaCr2O7 by Materials Project

Abstract

RbNaCr2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.49 Å. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.40 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.80 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.92 Å. There are four inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.63–1.79 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.63–1.79 Å.more » In the third Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.63–1.78 Å. In the fourth Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.63–1.78 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one Na1+, and one Cr6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Na1+, and one Cr6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Na1+, and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Na1+, and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two Na1+, and one Cr6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Na1+, and one Cr6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Cr6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Cr6+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two equivalent Na1+, and one Cr6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, two Na1+, and one Cr6+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one Cr6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+ and two Cr6+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two Na1+, and one Cr6+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and one Cr6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-704546
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; RbNaCr2O7; Cr-Na-O-Rb
OSTI Identifier:
1285743
DOI:
https://doi.org/10.17188/1285743

Citation Formats

The Materials Project. Materials Data on RbNaCr2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285743.
The Materials Project. Materials Data on RbNaCr2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1285743
The Materials Project. 2020. "Materials Data on RbNaCr2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1285743. https://www.osti.gov/servlets/purl/1285743. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1285743,
title = {Materials Data on RbNaCr2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {RbNaCr2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.49 Å. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.40 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.80 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.92 Å. There are four inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.63–1.79 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.63–1.79 Å. In the third Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.63–1.78 Å. In the fourth Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.63–1.78 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one Na1+, and one Cr6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Na1+, and one Cr6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Na1+, and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Na1+, and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two Na1+, and one Cr6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Na1+, and one Cr6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Cr6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Cr6+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two equivalent Na1+, and one Cr6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, two Na1+, and one Cr6+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one Cr6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+ and two Cr6+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two Na1+, and one Cr6+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and one Cr6+ atom.},
doi = {10.17188/1285743},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}