Materials Data on CsLaH4(SO4)2 by Materials Project

doi:10.17188/1666491

Title: Materials Data on CsLaH4(SO4)2 by Materials Project

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Abstract

CsLaH4(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two CsLaH4(SO4)2 sheets oriented in the (0, 1, 0) direction. Cs1+ is bonded in a 8-coordinate geometry to two H1+ and six O2- atoms. There are one shorter (3.08 Å) and one longer (3.27 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 3.14–3.49 Å. La3+ is bonded in a 6-coordinate geometry to three H1+ and six O2- atoms. There are a spread of La–H bond distances ranging from 2.92–3.02 Å. There are a spread of La–O bond distances ranging from 2.37–2.57 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one La3+ atom. In the second H1+ site, H1+ is bonded in a distorted water-like geometry to one Cs1+ and one La3+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one La3+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ atom. There are two inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a tetrahedral geometry to four O2- atoms. Theremore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1213618

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; CsLaH4(SO4)2; Cs-H-La-O-S

OSTI Identifier:: 1666491

DOI:: https://doi.org/10.17188/1666491

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                    The Materials Project. Materials Data on CsLaH4(SO4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1666491.

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                    The Materials Project. Materials Data on CsLaH4(SO4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1666491

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                    The Materials Project. 2020.  
"Materials Data on CsLaH4(SO4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1666491.  https://www.osti.gov/servlets/purl/1666491. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1666491,

  title        = {Materials Data on CsLaH4(SO4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsLaH4(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two CsLaH4(SO4)2 sheets oriented in the (0, 1, 0) direction. Cs1+ is bonded in a 8-coordinate geometry to two H1+ and six O2- atoms. There are one shorter (3.08 Å) and one longer (3.27 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 3.14–3.49 Å. La3+ is bonded in a 6-coordinate geometry to three H1+ and six O2- atoms. There are a spread of La–H bond distances ranging from 2.92–3.02 Å. There are a spread of La–O bond distances ranging from 2.37–2.57 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one La3+ atom. In the second H1+ site, H1+ is bonded in a distorted water-like geometry to one Cs1+ and one La3+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one La3+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ atom. There are two inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.52 Å. In the second S4+ site, S4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.44 Å) and three longer (1.52 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one La3+, and one S4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one La3+, and one S4+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one La3+ and one S4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one La3+, and one S4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one S4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S4+ atom.},

  doi          = {10.17188/1666491},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1666491

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