Materials Data on LiAlSiH2O5 by Materials Project

doi:10.17188/1281296

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 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. There are a spread of Si–O bond distances ranging from 1.61–1.71 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In themore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-655048

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:: 1281296

DOI:: https://doi.org/10.17188/1281296

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                    The Materials Project. Materials Data on LiAlSiH2O5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1281296.

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                    The Materials Project. Materials Data on LiAlSiH2O5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1281296

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                    The Materials Project. 2020.  
"Materials Data on LiAlSiH2O5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1281296.  https://www.osti.gov/servlets/purl/1281296. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1281296,

  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 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. There are a spread of Si–O bond distances ranging from 1.61–1.71 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the second O2- site, O2- is bonded to two equivalent Li1+ and two H1+ atoms to form distorted OLi2H2 tetrahedra that share corners with two equivalent OLi2H2 tetrahedra and corners with three equivalent OLiAlSiH trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+, one Al3+, one Si4+, and one H1+ atom to form distorted corner-sharing OLiAlSiH trigonal pyramids. In the fourth O2- site, O2- is bonded in a T-shaped geometry to one Li1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Al3+, and one Si4+ atom.},

  doi          = {10.17188/1281296},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1281296

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Materials Data on LiAlSiH2O5 (SG:33) by Materials Project

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Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
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 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
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 to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one SiO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.06–2.37 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra, corners with three equivalent LiO5 trigonal bipyramids, and an edgeedge with one SiO4 tetrahedra. There aremore »« less
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 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.78 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.74 Å. There are twomore »« less
Materials Data on LiAlSiH2O5 by Materials Project

Dataset The Materials Project

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-bondmore »« less

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