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Title: Materials Data on Li5Fe5Si7O24 by Materials Project

Abstract

Li5Fe5Si7O24 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.40 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one SiO4 tetrahedra, corners with two FeO4 tetrahedra, a cornercorner with one FeO4 trigonal pyramid, an edgeedge with one FeO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.31 Å. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.36 Å. In the fourth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.64 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.63 Å. There are five inequivalent Fe3+ sites. Inmore » the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three SiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and a cornercorner with one FeO4 trigonal pyramid. There is one shorter (1.85 Å) and three longer (1.87 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra, corners with three SiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.87–1.94 Å. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form distorted FeO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra, corners with three SiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.88–1.92 Å. In the fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to form distorted FeO4 trigonal pyramids that share corners with two FeO4 tetrahedra, corners with two SiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.82–1.89 Å. In the fifth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one FeO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.82–1.92 Å. There are seven inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two FeO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra and corners with three SiO4 tetrahedra. All Si–O bond lengths are 1.65 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with two FeO4 tetrahedra, a cornercorner with one FeO4 trigonal pyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two FeO4 tetrahedra and corners with two SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra, corners with three SiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra, corners with two SiO4 tetrahedra, and a cornercorner with one FeO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a tetrahedral geometry to two Li1+ and two Fe3+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Fe3+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe3+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe3+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+ and two Fe3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-767276
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; Li5Fe5Si7O24; Fe-Li-O-Si
OSTI Identifier:
1297489
DOI:
https://doi.org/10.17188/1297489

Citation Formats

The Materials Project. Materials Data on Li5Fe5Si7O24 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1297489.
The Materials Project. Materials Data on Li5Fe5Si7O24 by Materials Project. United States. doi:https://doi.org/10.17188/1297489
The Materials Project. 2020. "Materials Data on Li5Fe5Si7O24 by Materials Project". United States. doi:https://doi.org/10.17188/1297489. https://www.osti.gov/servlets/purl/1297489. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1297489,
title = {Materials Data on Li5Fe5Si7O24 by Materials Project},
author = {The Materials Project},
abstractNote = {Li5Fe5Si7O24 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.40 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one SiO4 tetrahedra, corners with two FeO4 tetrahedra, a cornercorner with one FeO4 trigonal pyramid, an edgeedge with one FeO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.31 Å. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.36 Å. In the fourth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.64 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.63 Å. There are five inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three SiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and a cornercorner with one FeO4 trigonal pyramid. There is one shorter (1.85 Å) and three longer (1.87 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra, corners with three SiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.87–1.94 Å. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form distorted FeO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra, corners with three SiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.88–1.92 Å. In the fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to form distorted FeO4 trigonal pyramids that share corners with two FeO4 tetrahedra, corners with two SiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.82–1.89 Å. In the fifth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one FeO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.82–1.92 Å. There are seven inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two FeO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra and corners with three SiO4 tetrahedra. All Si–O bond lengths are 1.65 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with two FeO4 tetrahedra, a cornercorner with one FeO4 trigonal pyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two FeO4 tetrahedra and corners with two SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra, corners with three SiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra, corners with two SiO4 tetrahedra, and a cornercorner with one FeO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a tetrahedral geometry to two Li1+ and two Fe3+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Fe3+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe3+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe3+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+ and two Fe3+ atoms.},
doi = {10.17188/1297489},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}