Materials Data on LiAlSiH2O5 by Materials Project

doi:10.17188/1268945

Title: Materials Data on LiAlSiH2O5 by Materials Project

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Abstract

LiAlSiH2O5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.05 Å. Al3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Al–O bond distances ranging from 1.76–1.80 Å. Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.70 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Al3+, and one O2- atom. The O–O bond length is 1.56 Å. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bondedmore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-555706

DOE Contract Number:: AC02-05CH11231; EDCBEE

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)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; LiAlSiH2O5; Al-H-Li-O-Si

OSTI Identifier:: 1268945

DOI:: https://doi.org/10.17188/1268945

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                    The Materials Project. Materials Data on LiAlSiH2O5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1268945.

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                    The Materials Project. Materials Data on LiAlSiH2O5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1268945

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                    The Materials Project. 2020.  
"Materials Data on LiAlSiH2O5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1268945.  https://www.osti.gov/servlets/purl/1268945. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1268945,

  title        = {Materials Data on LiAlSiH2O5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiAlSiH2O5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.05 Å. Al3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Al–O bond distances ranging from 1.76–1.80 Å. Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.70 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Al3+, and one O2- atom. The O–O bond length is 1.56 Å. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Si4+, and one O2- atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one Si4+ atom.},

  doi          = {10.17188/1268945},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1268945

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Materials Data on LiAlSiH2O5 by Materials Project

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LiAlSiH2O5 crystallizes in the orthorhombic Pna2_1 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 2.07–2.58 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra and an edgeedge with one SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.83 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and an edgeedge with one AlO4 tetrahedra. Theremore »« less
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LiAlSiH2O5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent AlO4 tetrahedra and corners with three equivalent SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra and corners with four equivalent SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.79 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra thatmore »« less
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