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Title: Materials Data on Li3FeBO5 by Materials Project

Abstract

Li3FeBO5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent BO4 tetrahedra, and corners with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.12 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one BO4 tetrahedra, corners with four equivalent FeO4 tetrahedra, and corners with seven LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.07 Å. In the third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent FeO4 tetrahedra, corners with four equivalent BO4 tetrahedra, and corners with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–1.99 Å. Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with two equivalent BO4 tetrahedra and corners with ten LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.76–1.93 Å. Bmore » is bonded to four O atoms to form BO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with two equivalent BO4 tetrahedra, and corners with eight LiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.48–1.53 Å. There are five inequivalent O sites. In the first O site, O is bonded to two Li and two equivalent B atoms to form distorted OLi2B2 trigonal pyramids that share corners with six OLi3Fe tetrahedra and corners with three OLi2B2 trigonal pyramids. In the second O site, O is bonded to three Li and one Fe atom to form OLi3Fe tetrahedra that share corners with three equivalent OLi2FeB tetrahedra and corners with six OLi3Fe trigonal pyramids. In the third O site, O is bonded to three Li and one Fe atom to form distorted OLi3Fe trigonal pyramids that share corners with five OLi3Fe tetrahedra and corners with three OLi2B2 trigonal pyramids. In the fourth O site, O is bonded to two equivalent Li, one Fe, and one B atom to form distorted OLi2FeB tetrahedra that share corners with five OLi3Fe tetrahedra and corners with five OLi2B2 trigonal pyramids. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li, one Fe, and one B atom.« less

Publication Date:
Other Number(s):
mp-771078
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; Li3FeBO5; B-Fe-Li-O
OSTI Identifier:
1300280
DOI:
10.17188/1300280

Citation Formats

The Materials Project. Materials Data on Li3FeBO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1300280.
The Materials Project. Materials Data on Li3FeBO5 by Materials Project. United States. doi:10.17188/1300280.
The Materials Project. 2020. "Materials Data on Li3FeBO5 by Materials Project". United States. doi:10.17188/1300280. https://www.osti.gov/servlets/purl/1300280. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1300280,
title = {Materials Data on Li3FeBO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3FeBO5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent BO4 tetrahedra, and corners with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.12 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one BO4 tetrahedra, corners with four equivalent FeO4 tetrahedra, and corners with seven LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.07 Å. In the third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent FeO4 tetrahedra, corners with four equivalent BO4 tetrahedra, and corners with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–1.99 Å. Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with two equivalent BO4 tetrahedra and corners with ten LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.76–1.93 Å. B is bonded to four O atoms to form BO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with two equivalent BO4 tetrahedra, and corners with eight LiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.48–1.53 Å. There are five inequivalent O sites. In the first O site, O is bonded to two Li and two equivalent B atoms to form distorted OLi2B2 trigonal pyramids that share corners with six OLi3Fe tetrahedra and corners with three OLi2B2 trigonal pyramids. In the second O site, O is bonded to three Li and one Fe atom to form OLi3Fe tetrahedra that share corners with three equivalent OLi2FeB tetrahedra and corners with six OLi3Fe trigonal pyramids. In the third O site, O is bonded to three Li and one Fe atom to form distorted OLi3Fe trigonal pyramids that share corners with five OLi3Fe tetrahedra and corners with three OLi2B2 trigonal pyramids. In the fourth O site, O is bonded to two equivalent Li, one Fe, and one B atom to form distorted OLi2FeB tetrahedra that share corners with five OLi3Fe tetrahedra and corners with five OLi2B2 trigonal pyramids. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li, one Fe, and one B atom.},
doi = {10.17188/1300280},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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