U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li2Cr2O7 by Materials Project
Abstract
Li2Cr2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.82 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.63 Å. There are two 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 1.62–1.80 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 1.63–1.78 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr6+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Li1+more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-772272
- 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; Li2Cr2O7; Cr-Li-O
- OSTI Identifier:
- 1301149
- DOI:
- https://doi.org/10.17188/1301149
Citation Formats
The Materials Project. Materials Data on Li2Cr2O7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1301149.
The Materials Project. Materials Data on Li2Cr2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1301149
The Materials Project. 2020.
"Materials Data on Li2Cr2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1301149. https://www.osti.gov/servlets/purl/1301149. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1301149,
title = {Materials Data on Li2Cr2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Cr2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.82 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.63 Å. There are two 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 1.62–1.80 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 1.63–1.78 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr6+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Li1+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Cr6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Cr6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+ and one Cr6+ atom.},
doi = {10.17188/1301149},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}