U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiCr3O8 by Materials Project
Abstract
LiCr3O8 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two LiCr3O8 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are one shorter (1.97 Å) and two longer (2.05 Å) Li–O bond lengths. There are three inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.02 Å. In the second Cr5+ site, Cr5+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–48°. There are a spread of Cr–O bond distances ranging from 1.64–1.69 Å. In the third Cr5+ site, Cr5+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of Cr–O bond distances ranging from 1.60–1.72 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Cr5+more »
- Publication Date:
- Other Number(s):
- mp-772513
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Cr-Li-O; LiCr3O8; crystal structure
- OSTI Identifier:
- 1301321
- DOI:
- https://doi.org/10.17188/1301321
Citation Formats
Materials Data on LiCr3O8 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1301321.
Materials Data on LiCr3O8 by Materials Project. United States. doi:https://doi.org/10.17188/1301321
2020.
"Materials Data on LiCr3O8 by Materials Project". United States. doi:https://doi.org/10.17188/1301321. https://www.osti.gov/servlets/purl/1301321. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1301321,
title = {Materials Data on LiCr3O8 by Materials Project},
abstractNote = {LiCr3O8 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two LiCr3O8 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are one shorter (1.97 Å) and two longer (2.05 Å) Li–O bond lengths. There are three inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.02 Å. In the second Cr5+ site, Cr5+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–48°. There are a spread of Cr–O bond distances ranging from 1.64–1.69 Å. In the third Cr5+ site, Cr5+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of Cr–O bond distances ranging from 1.60–1.72 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Cr5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cr5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Cr5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom.},
doi = {10.17188/1301321},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}