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Title: Materials Data on LiAl(GeO3)2 by Materials Project

Abstract

LiAlGe2O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.18 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent GeO4 tetrahedra, corners with two equivalent GeO5 trigonal bipyramids, edges with two equivalent AlO6 octahedra, and an edgeedge with one GeO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.84–2.03 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to five O2- atoms to form distorted GeO5 trigonal bipyramids that share corners with two equivalent AlO6 octahedra, corners with three equivalent GeO4 tetrahedra, and an edgeedge with one AlO6 octahedra. The corner-sharing octahedra tilt angles range from 25–51°. There are a spread of Ge–O bond distances ranging from 1.74–2.39 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent AlO6 octahedra and corners with three equivalent GeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 46–67°. There are a spread of Ge–O bond distancesmore » ranging from 1.75–1.79 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Al3+, and one Ge4+ atom to form a mixture of edge and corner-sharing OLiAl2Ge tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+ and two Ge4+ atoms. In the third O2- site, O2- is bonded to one Li1+, two equivalent Al3+, and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OLiAl2Ge tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a T-shaped geometry to one Li1+, one Al3+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Ge4+ atoms.« less

Publication Date:
Other Number(s):
mp-1020030
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; LiAl(GeO3)2; Al-Ge-Li-O
OSTI Identifier:
1350706
DOI:
10.17188/1350706

Citation Formats

The Materials Project. Materials Data on LiAl(GeO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1350706.
The Materials Project. Materials Data on LiAl(GeO3)2 by Materials Project. United States. doi:10.17188/1350706.
The Materials Project. 2020. "Materials Data on LiAl(GeO3)2 by Materials Project". United States. doi:10.17188/1350706. https://www.osti.gov/servlets/purl/1350706. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1350706,
title = {Materials Data on LiAl(GeO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiAlGe2O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.18 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent GeO4 tetrahedra, corners with two equivalent GeO5 trigonal bipyramids, edges with two equivalent AlO6 octahedra, and an edgeedge with one GeO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.84–2.03 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to five O2- atoms to form distorted GeO5 trigonal bipyramids that share corners with two equivalent AlO6 octahedra, corners with three equivalent GeO4 tetrahedra, and an edgeedge with one AlO6 octahedra. The corner-sharing octahedra tilt angles range from 25–51°. There are a spread of Ge–O bond distances ranging from 1.74–2.39 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent AlO6 octahedra and corners with three equivalent GeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 46–67°. There are a spread of Ge–O bond distances ranging from 1.75–1.79 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Al3+, and one Ge4+ atom to form a mixture of edge and corner-sharing OLiAl2Ge tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+ and two Ge4+ atoms. In the third O2- site, O2- is bonded to one Li1+, two equivalent Al3+, and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OLiAl2Ge tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a T-shaped geometry to one Li1+, one Al3+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Ge4+ atoms.},
doi = {10.17188/1350706},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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