skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Li5BO4 by Materials Project

Abstract

Li5BO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent BO4 tetrahedra, corners with six 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 1.93–2.03 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three O2- atoms. There is two shorter (1.91 Å) and one longer (1.93 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent BO4 tetrahedra, corners with six LiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.85–2.07 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent BO4 tetrahedra, corners with six LiO4 tetrahedra, an edgeedge with one BO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging frommore » 1.87–2.10 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent BO4 tetrahedra, corners with six 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 1.86–2.07 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with ten LiO4 tetrahedra and edges with three LiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.49–1.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one B3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal bipyramidal geometry to four Li1+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one B3+ atom.« less

Publication Date:
Other Number(s):
mp-768966
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:
1298575
DOI:
10.17188/1298575

Citation Formats

The Materials Project. Materials Data on Li5BO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1298575.
The Materials Project. Materials Data on Li5BO4 by Materials Project. United States. doi:10.17188/1298575.
The Materials Project. 2020. "Materials Data on Li5BO4 by Materials Project". United States. doi:10.17188/1298575. https://www.osti.gov/servlets/purl/1298575. Pub date:Thu May 28 00:00:00 EDT 2020
@article{osti_1298575,
title = {Materials Data on Li5BO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li5BO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent BO4 tetrahedra, corners with six 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 1.93–2.03 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three O2- atoms. There is two shorter (1.91 Å) and one longer (1.93 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent BO4 tetrahedra, corners with six LiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.85–2.07 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent BO4 tetrahedra, corners with six 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 1.87–2.10 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent BO4 tetrahedra, corners with six 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 1.86–2.07 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with ten LiO4 tetrahedra and edges with three LiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.49–1.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one B3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal bipyramidal geometry to four Li1+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one B3+ atom.},
doi = {10.17188/1298575},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

Dataset:

Save / Share: