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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 six O atoms to form LiO6 octahedra that share edges with two equivalent FeO6 octahedra and edges with four equivalent LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.01–2.33 Å. In the second Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.94–2.29 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share edges with two equivalent LiO6 octahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.13 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 are a spread of B–O bond distances ranging from 1.34–1.42 Å. 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 1.35–1.40 Å. There are six inequivalent O sites. In the firstmore » O site, O is bonded in a 3-coordinate geometry to one Li and two B atoms. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li, one Fe, and one B atom. In the third O site, O is bonded to two equivalent Li, one Fe, and one B atom to form distorted OLi2FeB tetrahedra that share corners with two equivalent OLi2FeB tetrahedra and corners with four equivalent OLi2Fe2 trigonal pyramids. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two equivalent Fe, and one B atom. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to three equivalent Li and one B atom. In the sixth O site, O is bonded to two Li and two equivalent Fe atoms to form OLi2Fe2 trigonal pyramids that share corners with four equivalent OLi2FeB tetrahedra and corners with two equivalent OLi2Fe2 trigonal pyramids.« less

Publication Date:
Other Number(s):
mp-778811
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:
1305798
DOI:
10.17188/1305798

Citation Formats

The Materials Project. Materials Data on Li2Fe(BO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305798.
The Materials Project. Materials Data on Li2Fe(BO3)2 by Materials Project. United States. doi:10.17188/1305798.
The Materials Project. 2020. "Materials Data on Li2Fe(BO3)2 by Materials Project". United States. doi:10.17188/1305798. https://www.osti.gov/servlets/purl/1305798. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1305798,
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 six O atoms to form LiO6 octahedra that share edges with two equivalent FeO6 octahedra and edges with four equivalent LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.01–2.33 Å. In the second Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.94–2.29 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share edges with two equivalent LiO6 octahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.13 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 are a spread of B–O bond distances ranging from 1.34–1.42 Å. 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 1.35–1.40 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Li and two B atoms. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li, one Fe, and one B atom. In the third O site, O is bonded to two equivalent Li, one Fe, and one B atom to form distorted OLi2FeB tetrahedra that share corners with two equivalent OLi2FeB tetrahedra and corners with four equivalent OLi2Fe2 trigonal pyramids. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two equivalent Fe, and one B atom. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to three equivalent Li and one B atom. In the sixth O site, O is bonded to two Li and two equivalent Fe atoms to form OLi2Fe2 trigonal pyramids that share corners with four equivalent OLi2FeB tetrahedra and corners with two equivalent OLi2Fe2 trigonal pyramids.},
doi = {10.17188/1305798},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

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