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Title: Materials Data on Li2Fe(BO3)2 by Materials Project

Abstract

Li2Fe(BO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one LiO5 trigonal bipyramid, and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.02–2.30 Å. In the second Li site, Li is bonded to five O atoms to form LiO5 trigonal bipyramids that share a cornercorner with one FeO5 trigonal bipyramid, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, and edges with two LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.97–2.33 Å. Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO5 trigonal bipyramid and edges with three LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.89–2.04 Å. There are two inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.36 Å)more » and two longer (1.39 Å) B–O bond length. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one B atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li, one Fe, and one B atom. In the third O site, O is bonded in a rectangular see-saw-like geometry to three Li and one B atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two Li, one Fe, and one B atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one B atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one B atom.« less

Publication Date:
Other Number(s):
mp-767828
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; Li2Fe(BO3)2; B-Fe-Li-O
OSTI Identifier:
1297936
DOI:
10.17188/1297936

Citation Formats

The Materials Project. Materials Data on Li2Fe(BO3)2 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1297936.
The Materials Project. Materials Data on Li2Fe(BO3)2 by Materials Project. United States. doi:10.17188/1297936.
The Materials Project. 2017. "Materials Data on Li2Fe(BO3)2 by Materials Project". United States. doi:10.17188/1297936. https://www.osti.gov/servlets/purl/1297936. Pub date:Tue Jul 18 00:00:00 EDT 2017
@article{osti_1297936,
title = {Materials Data on Li2Fe(BO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Fe(BO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one LiO5 trigonal bipyramid, and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.02–2.30 Å. In the second Li site, Li is bonded to five O atoms to form LiO5 trigonal bipyramids that share a cornercorner with one FeO5 trigonal bipyramid, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, and edges with two LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.97–2.33 Å. Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO5 trigonal bipyramid and edges with three LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.89–2.04 Å. There are two inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one B atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li, one Fe, and one B atom. In the third O site, O is bonded in a rectangular see-saw-like geometry to three Li and one B atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two Li, one Fe, and one B atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one B atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one B atom.},
doi = {10.17188/1297936},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

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