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Title: Materials Data on LiFe2(BO3)2 by Materials Project

Abstract

LiFe2(BO3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.59 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four FeO5 trigonal bipyramids and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.03–2.12 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four FeO5 trigonal bipyramids, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.09 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, corners with four FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–2.07 Å. There are eight inequivalent Fe+2.50+more » sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.03–2.15 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.95–2.04 Å. In the third Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.92–2.06 Å. In the fourth Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.92–2.09 Å. In the fifth Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.96–2.24 Å. In the sixth Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 trigonal pyramid and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.01–2.13 Å. In the seventh Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, edges with two FeO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.99–2.27 Å. In the eighth Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.87–2.09 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.43 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.41 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.50+, and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.50+, and one B3+ atom. In the fifth O2- site, O2- is bonded to one Li1+, two Fe+2.50+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.50+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.50+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.50+ and one B3+ atom. In the fourteenth O2- site, O2- is bonded to two Li1+, one Fe+2.50+, and one B3+ atom to form distorted corner-sharing OLi2FeB trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.50+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.50+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe+2.50+, and one B3+ atom.« less

Publication Date:
Other Number(s):
mp-764651
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; LiFe2(BO3)2; B-Fe-Li-O
OSTI Identifier:
1295076
DOI:
10.17188/1295076

Citation Formats

The Materials Project. Materials Data on LiFe2(BO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1295076.
The Materials Project. Materials Data on LiFe2(BO3)2 by Materials Project. United States. doi:10.17188/1295076.
The Materials Project. 2020. "Materials Data on LiFe2(BO3)2 by Materials Project". United States. doi:10.17188/1295076. https://www.osti.gov/servlets/purl/1295076. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1295076,
title = {Materials Data on LiFe2(BO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiFe2(BO3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.59 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four FeO5 trigonal bipyramids and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.03–2.12 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four FeO5 trigonal bipyramids, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.09 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, corners with four FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–2.07 Å. There are eight inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.03–2.15 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.95–2.04 Å. In the third Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.92–2.06 Å. In the fourth Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.92–2.09 Å. In the fifth Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.96–2.24 Å. In the sixth Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 trigonal pyramid and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.01–2.13 Å. In the seventh Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, edges with two FeO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.99–2.27 Å. In the eighth Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.87–2.09 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.43 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.41 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.50+, and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.50+, and one B3+ atom. In the fifth O2- site, O2- is bonded to one Li1+, two Fe+2.50+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.50+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.50+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.50+ and one B3+ atom. In the fourteenth O2- site, O2- is bonded to two Li1+, one Fe+2.50+, and one B3+ atom to form distorted corner-sharing OLi2FeB trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.50+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.50+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe+2.50+, and one B3+ atom.},
doi = {10.17188/1295076},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

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