U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Na2Cr4O13 by Materials Project
Abstract
Na2Cr4O13 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–3.13 Å. In the second 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 2.53–3.06 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 1.62–1.84 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 1.59–1.77 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 1.59–1.78 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 1.63–1.82 Å. There are thirteen inequivalentmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-780184
- 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; Na2Cr4O13; Cr-Na-O
- OSTI Identifier:
- 1306890
- DOI:
- https://doi.org/10.17188/1306890
Citation Formats
The Materials Project. Materials Data on Na2Cr4O13 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1306890.
The Materials Project. Materials Data on Na2Cr4O13 by Materials Project. United States. doi:https://doi.org/10.17188/1306890
The Materials Project. 2020.
"Materials Data on Na2Cr4O13 by Materials Project". United States. doi:https://doi.org/10.17188/1306890. https://www.osti.gov/servlets/purl/1306890. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1306890,
title = {Materials Data on Na2Cr4O13 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2Cr4O13 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–3.13 Å. In the second 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 2.53–3.06 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 1.62–1.84 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 1.59–1.77 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 1.59–1.78 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 1.63–1.82 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one Cr6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Cr6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and two Cr6+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one Cr6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Na1+ and one Cr6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr6+ atoms. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Na1+ and one Cr6+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Cr6+ atom.},
doi = {10.17188/1306890},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}