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Title: Materials Data on Li2AlBO4 by Materials Project

Abstract

Li2AlBO4 is Clathrate-derived structured and crystallizes in the monoclinic P2_1/c 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 LiO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.96–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one AlO4 tetrahedra, corners with two equivalent LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.13 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with four equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Al–O bond distances ranging from 1.75–1.81 Å. B3+ is bonded in a trigonal planar geometry to three O2-more » atoms. There are a spread of B–O bond distances ranging from 1.35–1.43 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one B3+ atom. In the second O2- site, O2- is bonded to two Li1+, one Al3+, and one B3+ atom to form distorted OLi2AlB trigonal pyramids that share corners with four equivalent OLi3B tetrahedra, corners with two equivalent OLi2Al2 trigonal pyramids, and an edgeedge with one OLi2Al2 trigonal pyramid. In the third O2- site, O2- is bonded to three Li1+ and one B3+ atom to form distorted OLi3B tetrahedra that share corners with two equivalent OLi3B tetrahedra, corners with five OLi2AlB trigonal pyramids, and an edgeedge with one OLi2Al2 trigonal pyramid. In the fourth O2- site, O2- is bonded to two Li1+ and two equivalent Al3+ atoms to form distorted OLi2Al2 trigonal pyramids that share a cornercorner with one OLi3B tetrahedra, corners with four OLi2Al2 trigonal pyramids, an edgeedge with one OLi3B tetrahedra, and an edgeedge with one OLi2AlB trigonal pyramid.« less

Publication Date:
Other Number(s):
mp-556655
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; Li2AlBO4; Al-B-Li-O
OSTI Identifier:
1269466
DOI:
10.17188/1269466

Citation Formats

The Materials Project. Materials Data on Li2AlBO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269466.
The Materials Project. Materials Data on Li2AlBO4 by Materials Project. United States. doi:10.17188/1269466.
The Materials Project. 2020. "Materials Data on Li2AlBO4 by Materials Project". United States. doi:10.17188/1269466. https://www.osti.gov/servlets/purl/1269466. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1269466,
title = {Materials Data on Li2AlBO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2AlBO4 is Clathrate-derived structured and crystallizes in the monoclinic P2_1/c 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 LiO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.96–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one AlO4 tetrahedra, corners with two equivalent LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.13 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with four equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Al–O bond distances ranging from 1.75–1.81 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.43 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one B3+ atom. In the second O2- site, O2- is bonded to two Li1+, one Al3+, and one B3+ atom to form distorted OLi2AlB trigonal pyramids that share corners with four equivalent OLi3B tetrahedra, corners with two equivalent OLi2Al2 trigonal pyramids, and an edgeedge with one OLi2Al2 trigonal pyramid. In the third O2- site, O2- is bonded to three Li1+ and one B3+ atom to form distorted OLi3B tetrahedra that share corners with two equivalent OLi3B tetrahedra, corners with five OLi2AlB trigonal pyramids, and an edgeedge with one OLi2Al2 trigonal pyramid. In the fourth O2- site, O2- is bonded to two Li1+ and two equivalent Al3+ atoms to form distorted OLi2Al2 trigonal pyramids that share a cornercorner with one OLi3B tetrahedra, corners with four OLi2Al2 trigonal pyramids, an edgeedge with one OLi3B tetrahedra, and an edgeedge with one OLi2AlB trigonal pyramid.},
doi = {10.17188/1269466},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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