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Title: Materials Data on Li5BO4 by Materials Project

Abstract

Li5BO4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent BO4 tetrahedra, corners with ten LiO4 tetrahedra, an edgeedge with one BO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–1.98 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent BO4 tetrahedra, corners with eight equivalent LiO4 tetrahedra, and edges with four equivalent LiO4 tetrahedra. There are two shorter (2.01 Å) and two longer (2.02 Å) Li–O bond lengths. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with twelve LiO4 tetrahedra and edges with four equivalent LiO4 tetrahedra. There is two shorter (1.52 Å) and two longer (1.53 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one B3+ atom to form a mixture of distorted corner and edge-sharing OLi5B octahedra. The corner-sharing octahedra tilt angles rangemore » from 57–68°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one B3+ atom.« less

Publication Date:
Other Number(s):
mp-755346
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; Li5BO4; B-Li-O
OSTI Identifier:
1289909
DOI:
10.17188/1289909

Citation Formats

The Materials Project. Materials Data on Li5BO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289909.
The Materials Project. Materials Data on Li5BO4 by Materials Project. United States. doi:10.17188/1289909.
The Materials Project. 2020. "Materials Data on Li5BO4 by Materials Project". United States. doi:10.17188/1289909. https://www.osti.gov/servlets/purl/1289909. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1289909,
title = {Materials Data on Li5BO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li5BO4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent BO4 tetrahedra, corners with ten LiO4 tetrahedra, an edgeedge with one BO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–1.98 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent BO4 tetrahedra, corners with eight equivalent LiO4 tetrahedra, and edges with four equivalent LiO4 tetrahedra. There are two shorter (2.01 Å) and two longer (2.02 Å) Li–O bond lengths. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with twelve LiO4 tetrahedra and edges with four equivalent LiO4 tetrahedra. There is two shorter (1.52 Å) and two longer (1.53 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one B3+ atom to form a mixture of distorted corner and edge-sharing OLi5B octahedra. The corner-sharing octahedra tilt angles range from 57–68°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one B3+ atom.},
doi = {10.17188/1289909},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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