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Title: Materials Data on LiAlSi2HO7 by Materials Project

Abstract

LiAlSi2HO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.04 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.21 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three LiO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.78 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three LiO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. There are four inequivalent Si sites. In the first Si site, Simore » is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with three LiO4 tetrahedra, and corners with three AlO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with three LiO4 tetrahedra, and corners with three AlO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Li, one Al, and one Si atom. In the second O site, O is bonded in a trigonal planar geometry to one Li, one Al, and one Si atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the fourth O site, O is bonded in a trigonal planar geometry to one Li, one Al, and one Si atom. In the fifth O site, O is bonded in a trigonal planar geometry to one Li, one Al, and one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a trigonal planar geometry to one Li, one Al, and one Si atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a trigonal planar geometry to one Li, one Al, and one Si atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Li and one H atom. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Li and one H atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-1191292
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; LiAlSi2HO7; Al-H-Li-O-Si
OSTI Identifier:
1672412
DOI:
10.17188/1672412

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LiAlSi2HO7 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1672412.
Persson, Kristin, & Project, Materials. Materials Data on LiAlSi2HO7 by Materials Project. United States. doi:10.17188/1672412.
Persson, Kristin, and Project, Materials. 2019. "Materials Data on LiAlSi2HO7 by Materials Project". United States. doi:10.17188/1672412. https://www.osti.gov/servlets/purl/1672412. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1672412,
title = {Materials Data on LiAlSi2HO7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {LiAlSi2HO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.04 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.21 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three LiO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.78 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three LiO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with three LiO4 tetrahedra, and corners with three AlO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with three LiO4 tetrahedra, and corners with three AlO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Li, one Al, and one Si atom. In the second O site, O is bonded in a trigonal planar geometry to one Li, one Al, and one Si atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the fourth O site, O is bonded in a trigonal planar geometry to one Li, one Al, and one Si atom. In the fifth O site, O is bonded in a trigonal planar geometry to one Li, one Al, and one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a trigonal planar geometry to one Li, one Al, and one Si atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a trigonal planar geometry to one Li, one Al, and one Si atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Li and one H atom. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Li and one H atom.},
doi = {10.17188/1672412},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}

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