U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li3CrO4 by Materials Project
Abstract
Li3CrO4 is Caswellsilverite-like structured and crystallizes in the tetragonal P4_122 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Li–O bond distances ranging from 2.06–2.12 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent CrO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–O bond distances ranging from 2.01–2.22 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Li–O bond distances ranging from 2.00–2.23 Å.more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-772659
- 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; Li3CrO4; Cr-Li-O
- OSTI Identifier:
- 1301397
- DOI:
- https://doi.org/10.17188/1301397
Citation Formats
The Materials Project. Materials Data on Li3CrO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1301397.
The Materials Project. Materials Data on Li3CrO4 by Materials Project. United States. doi:https://doi.org/10.17188/1301397
The Materials Project. 2020.
"Materials Data on Li3CrO4 by Materials Project". United States. doi:https://doi.org/10.17188/1301397. https://www.osti.gov/servlets/purl/1301397. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1301397,
title = {Materials Data on Li3CrO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3CrO4 is Caswellsilverite-like structured and crystallizes in the tetragonal P4_122 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Li–O bond distances ranging from 2.06–2.12 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent CrO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–O bond distances ranging from 2.01–2.22 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Li–O bond distances ranging from 2.00–2.23 Å. Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Cr–O bond distances ranging from 1.77–2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Cr5+ atom to form a mixture of edge and corner-sharing OLi5Cr octahedra. The corner-sharing octahedra tilt angles range from 6–10°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Cr5+ atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 5–16°.},
doi = {10.17188/1301397},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}