Materials Data on LiAlSiH2O5 by Materials Project

doi:10.17188/1740408

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 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 1.94–2.04 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 is two shorter (1.77 Å) and two longer (1.78 Å) Al–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra and corners with four equivalent AlO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. 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 0.99 Å. 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 trigonal planarmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1205443

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:: 1740408

DOI:: https://doi.org/10.17188/1740408

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                    The Materials Project. Materials Data on LiAlSiH2O5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1740408.

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                    The Materials Project. Materials Data on LiAlSiH2O5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1740408

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                    The Materials Project. 2020.  
"Materials Data on LiAlSiH2O5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1740408.  https://www.osti.gov/servlets/purl/1740408. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1740408,

  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 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 1.94–2.04 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 is two shorter (1.77 Å) and two longer (1.78 Å) Al–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra and corners with four equivalent AlO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. 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 0.99 Å. 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 trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom.},

  doi          = {10.17188/1740408},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1740408

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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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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
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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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