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

Title: Materials Data on BaNaLi3(BO2)6 by Materials Project

Abstract

Li3NaBaB6O12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.34 Å) and three longer (2.45 Å) Na–O bond lengths. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one BO4 tetrahedra, corners with two equivalent LiO4 tetrahedra, and an edgeedge with one BO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.10 Å. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.21 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent BO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.40 Å) B–O bond length. There are four inequivalent O2- sites. In the first O2-more » site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Ba2+, and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, one Li1+, and two B3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ba2+, and two equivalent B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+, one Ba2+, and one B3+ atom.« less

Publication Date:
Other Number(s):
mp-1019555
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; BaNaLi3(BO2)6; B-Ba-Li-Na-O
OSTI Identifier:
1350766
DOI:
10.17188/1350766

Citation Formats

The Materials Project. Materials Data on BaNaLi3(BO2)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1350766.
The Materials Project. Materials Data on BaNaLi3(BO2)6 by Materials Project. United States. doi:10.17188/1350766.
The Materials Project. 2020. "Materials Data on BaNaLi3(BO2)6 by Materials Project". United States. doi:10.17188/1350766. https://www.osti.gov/servlets/purl/1350766. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1350766,
title = {Materials Data on BaNaLi3(BO2)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3NaBaB6O12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.34 Å) and three longer (2.45 Å) Na–O bond lengths. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one BO4 tetrahedra, corners with two equivalent LiO4 tetrahedra, and an edgeedge with one BO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.10 Å. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.21 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent BO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.40 Å) B–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Ba2+, and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, one Li1+, and two B3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ba2+, and two equivalent B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+, one Ba2+, and one B3+ atom.},
doi = {10.17188/1350766},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

Dataset:

Save / Share: