Materials Data on Li2Sn(H5O4)2 by Materials Project

doi:10.17188/1751956

Title: Materials Data on Li2Sn(H5O4)2 by Materials Project

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Abstract

Li2Sn(H5O4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Li2Sn(H5O4)2 sheets oriented in the (0, 1, 0) direction. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Li–O bond distances ranging from 1.99–2.05 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent LiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.09–2.12 Å. There are five 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 1.00 Å. In the third 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 fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fifth H1+ site,more »« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-1195757

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; Li2Sn(H5O4)2; H-Li-O-Sn

OSTI Identifier:: 1751956

DOI:: https://doi.org/10.17188/1751956

Citation Formats


                    The Materials Project. Materials Data on Li2Sn(H5O4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1751956.

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                    The Materials Project. Materials Data on Li2Sn(H5O4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1751956

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                    The Materials Project. 2020.  
"Materials Data on Li2Sn(H5O4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1751956.  https://www.osti.gov/servlets/purl/1751956. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1751956,

  title        = {Materials Data on Li2Sn(H5O4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li2Sn(H5O4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Li2Sn(H5O4)2 sheets oriented in the (0, 1, 0) direction. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Li–O bond distances ranging from 1.99–2.05 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent LiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.09–2.12 Å. There are five 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 1.00 Å. In the third 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 fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fifth 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. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Sn4+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Sn4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Sn4+, and two H1+ atoms.},

  doi          = {10.17188/1751956},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1751956

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