Materials Data on LiH3IN by Materials Project

doi:10.17188/1732476

Title: Materials Data on LiH3IN by Materials Project

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Abstract

LiNH3I crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one LiNH3I sheet oriented in the (0, 0, 1) direction. Li1+ is bonded to one N3- and three equivalent I1- atoms to form distorted corner-sharing LiI3N tetrahedra. The Li–N bond length is 2.04 Å. There are a spread of Li–I bond distances ranging from 2.81–2.94 Å. N3- is bonded in a distorted tetrahedral geometry to one Li1+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. I1- is bonded in a trigonal non-coplanar geometry to three equivalent Li1+ atoms.

Authors:: The Materials Project

Publication Date:: 2018-07-18

Other Number(s):: mp-1103298

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; LiH3IN; H-I-Li-N

OSTI Identifier:: 1732476

DOI:: https://doi.org/10.17188/1732476

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                    The Materials Project. Materials Data on LiH3IN by Materials Project.  United States: N. p., 2018. 
        Web.  doi:10.17188/1732476.

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                    The Materials Project. Materials Data on LiH3IN by Materials Project.  United States.  doi:https://doi.org/10.17188/1732476

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                    The Materials Project. 2018.  
"Materials Data on LiH3IN by Materials Project".  United States.  doi:https://doi.org/10.17188/1732476.  https://www.osti.gov/servlets/purl/1732476. Pub date:Wed Jul 18 00:00:00 EDT 2018

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@article{osti_1732476,

  title        = {Materials Data on LiH3IN by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiNH3I crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one LiNH3I sheet oriented in the (0, 0, 1) direction. Li1+ is bonded to one N3- and three equivalent I1- atoms to form distorted corner-sharing LiI3N tetrahedra. The Li–N bond length is 2.04 Å. There are a spread of Li–I bond distances ranging from 2.81–2.94 Å. N3- is bonded in a distorted tetrahedral geometry to one Li1+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. I1- is bonded in a trigonal non-coplanar geometry to three equivalent Li1+ atoms.},

  doi          = {10.17188/1732476},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2018},

  month        = {7}

}

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