Materials Data on LiAlS3(Cl2O3)2 by Materials Project

doi:10.17188/1269283

Title: Materials Data on LiAlS3(Cl2O3)2 by Materials Project

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Abstract

Li(SO2)3AlCl4 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four AlCl4 clusters and two Li(SO2)3 ribbons oriented in the (1, 0, 0) direction. In each AlCl4 cluster, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.15–2.18 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In each Li(SO2)3 ribbon, Li1+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.13–2.20 Å. There are two inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. In the second S4+ site, S4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. There are four inequivalent O2- sites. Inmore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-556310

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; LiAlS3(Cl2O3)2; Al-Cl-Li-O-S

OSTI Identifier:: 1269283

DOI:: https://doi.org/10.17188/1269283

Citation Formats


                    The Materials Project. Materials Data on LiAlS3(Cl2O3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269283.

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                    The Materials Project. Materials Data on LiAlS3(Cl2O3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1269283

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                    The Materials Project. 2020.  
"Materials Data on LiAlS3(Cl2O3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1269283.  https://www.osti.gov/servlets/purl/1269283. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1269283,

  title        = {Materials Data on LiAlS3(Cl2O3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li(SO2)3AlCl4 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four AlCl4 clusters and two Li(SO2)3 ribbons oriented in the (1, 0, 0) direction. In each AlCl4 cluster, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.15–2.18 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In each Li(SO2)3 ribbon, Li1+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.13–2.20 Å. There are two inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. In the second S4+ site, S4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S4+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Li1+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S4+ atom.},

  doi          = {10.17188/1269283},

  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/10.17188/1269283

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