U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li2Fe(CO3)2 by Materials Project
Abstract
Li2Fe(CO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent FeO6 octahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 43–83°. There are a spread of Li–O bond distances ranging from 1.96–2.14 Å. Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four equivalent LiO4 trigonal pyramids and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Fe–O bond distances ranging from 2.07–2.21 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Fe2+, and one C4+ atom to form a mixture of distorted corner and edge-sharing OLi2FeC trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinatemore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-765320
- 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; Li2Fe(CO3)2; C-Fe-Li-O
- OSTI Identifier:
- 1295904
- DOI:
- https://doi.org/10.17188/1295904
Citation Formats
The Materials Project. Materials Data on Li2Fe(CO3)2 by Materials Project. United States: N. p., 2017.
Web. doi:10.17188/1295904.
The Materials Project. Materials Data on Li2Fe(CO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1295904
The Materials Project. 2017.
"Materials Data on Li2Fe(CO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1295904. https://www.osti.gov/servlets/purl/1295904. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1295904,
title = {Materials Data on Li2Fe(CO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Fe(CO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent FeO6 octahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 43–83°. There are a spread of Li–O bond distances ranging from 1.96–2.14 Å. Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four equivalent LiO4 trigonal pyramids and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Fe–O bond distances ranging from 2.07–2.21 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Fe2+, and one C4+ atom to form a mixture of distorted corner and edge-sharing OLi2FeC trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one C4+ atom.},
doi = {10.17188/1295904},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jul 21 00:00:00 EDT 2017},
month = {Fri Jul 21 00:00:00 EDT 2017}
}