Materials Data on Li2FeSi3O8 by Materials Project
Abstract
Li2FeSi3O8 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra and corners with six SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–2.22 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra and corners with six SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.51 Å. Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.02 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.65–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-767149
- 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; Li2FeSi3O8; Fe-Li-O-Si
- OSTI Identifier:
- 1297383
- DOI:
- https://doi.org/10.17188/1297383
Citation Formats
The Materials Project. Materials Data on Li2FeSi3O8 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1297383.
The Materials Project. Materials Data on Li2FeSi3O8 by Materials Project. United States. doi:https://doi.org/10.17188/1297383
The Materials Project. 2020.
"Materials Data on Li2FeSi3O8 by Materials Project". United States. doi:https://doi.org/10.17188/1297383. https://www.osti.gov/servlets/purl/1297383. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1297383,
title = {Materials Data on Li2FeSi3O8 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2FeSi3O8 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra and corners with six SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–2.22 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra and corners with six SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.51 Å. Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.02 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.65–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, and corners with four LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, and corners with four LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.72 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Fe2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Fe2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe2+, and one Si4+ atom.},
doi = {10.17188/1297383},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jun 05 00:00:00 EDT 2020},
month = {Fri Jun 05 00:00:00 EDT 2020}
}