Materials Data on LiH4SeNO4 by Materials Project

doi:10.17188/1200166

Title: Materials Data on LiH4SeNO4 by Materials Project

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Abstract

LiNH4SeO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is two-dimensional and consists of two LiNH4SeO4 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four equivalent SeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.02 Å. N5+ is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.05 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ and one O2- atom. The H–O bond length is 1.72 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. Se2- is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. There are fourmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-24615

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; LiH4SeNO4; H-Li-N-O-Se

OSTI Identifier:: 1200166

DOI:: https://doi.org/10.17188/1200166

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                    The Materials Project. Materials Data on LiH4SeNO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1200166.

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                    The Materials Project. Materials Data on LiH4SeNO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1200166

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                    The Materials Project. 2020.  
"Materials Data on LiH4SeNO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1200166.  https://www.osti.gov/servlets/purl/1200166. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1200166,

  title        = {Materials Data on LiH4SeNO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiNH4SeO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is two-dimensional and consists of two LiNH4SeO4 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four equivalent SeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.02 Å. N5+ is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.05 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ and one O2- atom. The H–O bond length is 1.72 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. Se2- is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Se2- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one Se2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Se2- atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one Se2- atom.},

  doi          = {10.17188/1200166},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1200166

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