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 in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.25 Å. In the second 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 1.90–2.01 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted 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 1.94–2.08 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent BO4 tetrahedra, corners with eight LiO4 tetrahedra, an edgeedge with one BO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.86–2.00more » 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 eight LiO4 tetrahedra, an edgeedge with one BO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.01 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 1.51–1.55 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 to five Li1+ and one B3+ atom to form a mixture of distorted edge and corner-sharing OLi5B pentagonal pyramids. The corner-sharing octahedra tilt angles range from 51–65°. In the fourth O2- site, O2- is bonded to five Li1+ and one B3+ atom to form a mixture of distorted edge and corner-sharing OLi5B octahedra.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-768967
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:
1298576
DOI:
10.17188/1298576

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li5BO4 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1298576.
Persson, Kristin, & Project, Materials. Materials Data on Li5BO4 by Materials Project. United States. doi:10.17188/1298576.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on Li5BO4 by Materials Project". United States. doi:10.17188/1298576. https://www.osti.gov/servlets/purl/1298576. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1298576,
title = {Materials Data on Li5BO4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
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 in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.25 Å. In the second 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 1.90–2.01 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted 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 1.94–2.08 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent BO4 tetrahedra, corners with eight LiO4 tetrahedra, an edgeedge with one BO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.86–2.00 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 eight LiO4 tetrahedra, an edgeedge with one BO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.01 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 1.51–1.55 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 to five Li1+ and one B3+ atom to form a mixture of distorted edge and corner-sharing OLi5B pentagonal pyramids. The corner-sharing octahedra tilt angles range from 51–65°. In the fourth O2- site, O2- is bonded to five Li1+ and one B3+ atom to form a mixture of distorted edge and corner-sharing OLi5B octahedra.},
doi = {10.17188/1298576},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

Dataset:

Save / Share: