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Title: Materials Data on Li3Fe2(SiO4)2 by Materials Project

Abstract

Li3Fe2(SiO4)2 is Clathrate-derived structured and crystallizes in the monoclinic C2 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 LiO4 tetrahedra, corners with two equivalent FeO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one FeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.10 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra, corners with four equivalent LiO4 tetrahedra, corners with four equivalent FeO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are two shorter (2.04 Å) and two longer (2.08 Å) Li–O bond lengths. Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.01 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that sharemore » corners with four equivalent LiO4 tetrahedra, corners with four equivalent FeO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.67 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent FeO4 tetrahedra and corners with six LiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.67 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.50+, and one Si4+ atom. In the second O2- site, O2- is bonded to two Li1+, one Fe+2.50+, and one Si4+ atom to form a mixture of edge and corner-sharing OLi2FeSi trigonal pyramids. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.50+, and one Si4+ atom. In the fourth O2- site, O2- is bonded to two Li1+, one Fe+2.50+, and one Si4+ atom to form distorted corner-sharing OLi2FeSi tetrahedra.« less

Publication Date:
Other Number(s):
mp-1177678
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li3Fe2(SiO4)2; Fe-Li-O-Si
OSTI Identifier:
1653030
DOI:
https://doi.org/10.17188/1653030

Citation Formats

The Materials Project. Materials Data on Li3Fe2(SiO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1653030.
The Materials Project. Materials Data on Li3Fe2(SiO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1653030
The Materials Project. 2020. "Materials Data on Li3Fe2(SiO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1653030. https://www.osti.gov/servlets/purl/1653030. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1653030,
title = {Materials Data on Li3Fe2(SiO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3Fe2(SiO4)2 is Clathrate-derived structured and crystallizes in the monoclinic C2 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 LiO4 tetrahedra, corners with two equivalent FeO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one FeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.10 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra, corners with four equivalent LiO4 tetrahedra, corners with four equivalent FeO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are two shorter (2.04 Å) and two longer (2.08 Å) Li–O bond lengths. Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.01 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent FeO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.67 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent FeO4 tetrahedra and corners with six LiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.67 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.50+, and one Si4+ atom. In the second O2- site, O2- is bonded to two Li1+, one Fe+2.50+, and one Si4+ atom to form a mixture of edge and corner-sharing OLi2FeSi trigonal pyramids. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.50+, and one Si4+ atom. In the fourth O2- site, O2- is bonded to two Li1+, one Fe+2.50+, and one Si4+ atom to form distorted corner-sharing OLi2FeSi tetrahedra.},
doi = {10.17188/1653030},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}