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

doi:10.17188/1285498

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

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Abstract

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

Publication Date:: 2014-07-08

Other Number(s):: mp-699426

DOE Contract Number:: AC02-05CH11231;

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Al-H-Li-O-Si; Al1 H2 Li1 O5 Si1; crystal structure; electronic bandstructure; ICSD-60891

OSTI Identifier:: 1285498

DOI:: https://doi.org/10.17188/1285498

Citation Formats


                    Materials Data on LiAlSiH2O5 (SG:33) by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1285498.

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                    Materials Data on LiAlSiH2O5 (SG:33) by Materials Project.  United States.  doi:https://doi.org/10.17188/1285498

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                    2014.  
"Materials Data on LiAlSiH2O5 (SG:33) by Materials Project".  United States.  doi:https://doi.org/10.17188/1285498.  https://www.osti.gov/servlets/purl/1285498. Pub date:Tue Jul 08 20:00:00 EDT 2014

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@article{osti_1285498,

  title        = {Materials Data on LiAlSiH2O5 (SG:33) by Materials Project},

  
  abstractNote = {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},

  doi          = {10.17188/1285498},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2014},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1285498

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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 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
Materials Data on LiAlSiH2O5 by Materials Project

Dataset

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
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 trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–1.96 Å. Al3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.70–1.97 Å. Si4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.60–1.75 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bondmore »« less
Materials Data on LiAlSiH2O5 by Materials Project

Dataset

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 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

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