Materials Data on LiHSeO3 by Materials Project

doi:10.17188/1199757

Title: Materials Data on LiHSeO3 by Materials Project

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Abstract

LiHSeO3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.05 Å. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.84 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one H1+, and one Se4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one H1+, and one Se4+ atom.

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-23843

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; LiHSeO3; H-Li-O-Se

OSTI Identifier:: 1199757

DOI:: https://doi.org/10.17188/1199757

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                    The Materials Project. Materials Data on LiHSeO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199757.

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                    The Materials Project. Materials Data on LiHSeO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199757

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                    The Materials Project. 2020.  
"Materials Data on LiHSeO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199757.  https://www.osti.gov/servlets/purl/1199757. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1199757,

  title        = {Materials Data on LiHSeO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiHSeO3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.05 Å. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.84 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one H1+, and one Se4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one H1+, and one Se4+ atom.},

  doi          = {10.17188/1199757},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1199757

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