Materials Data on Li2Cr4O13 by Materials Project
Abstract
Li2Cr4O13 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with five CrO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.49 Å. There are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two CrO4 tetrahedra and corners with two equivalent LiO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.61–1.75 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one CrO4 tetrahedra and corners with three equivalent LiO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.62–1.85 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one Cr6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometrymore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-773145
- 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; Li2Cr4O13; Cr-Li-O
- OSTI Identifier:
- 1301616
- DOI:
- https://doi.org/10.17188/1301616
Citation Formats
The Materials Project. Materials Data on Li2Cr4O13 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1301616.
The Materials Project. Materials Data on Li2Cr4O13 by Materials Project. United States. doi:https://doi.org/10.17188/1301616
The Materials Project. 2020.
"Materials Data on Li2Cr4O13 by Materials Project". United States. doi:https://doi.org/10.17188/1301616. https://www.osti.gov/servlets/purl/1301616. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1301616,
title = {Materials Data on Li2Cr4O13 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Cr4O13 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with five CrO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.49 Å. There are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two CrO4 tetrahedra and corners with two equivalent LiO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.61–1.75 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one CrO4 tetrahedra and corners with three equivalent LiO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.62–1.85 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one Cr6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Cr6+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr6+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one Cr6+ atom.},
doi = {10.17188/1301616},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}