Materials Data on AlI3N5 by Materials Project

doi:10.17188/1749756

Title: Materials Data on AlI3N5 by Materials Project

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Abstract

AlN5I3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two AlN5I3 sheets oriented in the (0, 1, 0) direction. Al3+ is bonded in a distorted trigonal bipyramidal geometry to five N atoms. There are a spread of Al–N bond distances ranging from 1.90–2.06 Å. There are three inequivalent N sites. In the first N site, N is bonded in a single-bond geometry to one Al3+ atom. In the second N site, N is bonded in a 1-coordinate geometry to one Al3+ and two equivalent I1- atoms. Both N–I bond lengths are 2.06 Å. In the third N site, N is bonded in a 2-coordinate geometry to one Al3+ and one I1- atom. The N–I bond length is 1.94 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted water-like geometry to two equivalent N atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent N atoms.

Authors:: The Materials Project

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

Other Number(s):: mp-1106104

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; AlI3N5; Al-I-N

OSTI Identifier:: 1749756

DOI:: https://doi.org/10.17188/1749756

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                    The Materials Project. Materials Data on AlI3N5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1749756.

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                    The Materials Project. Materials Data on AlI3N5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1749756

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                    The Materials Project. 2020.  
"Materials Data on AlI3N5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1749756.  https://www.osti.gov/servlets/purl/1749756. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1749756,

  title        = {Materials Data on AlI3N5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {AlN5I3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two AlN5I3 sheets oriented in the (0, 1, 0) direction. Al3+ is bonded in a distorted trigonal bipyramidal geometry to five N atoms. There are a spread of Al–N bond distances ranging from 1.90–2.06 Å. There are three inequivalent N sites. In the first N site, N is bonded in a single-bond geometry to one Al3+ atom. In the second N site, N is bonded in a 1-coordinate geometry to one Al3+ and two equivalent I1- atoms. Both N–I bond lengths are 2.06 Å. In the third N site, N is bonded in a 2-coordinate geometry to one Al3+ and one I1- atom. The N–I bond length is 1.94 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted water-like geometry to two equivalent N atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent N atoms.},

  doi          = {10.17188/1749756},

  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/10.17188/1749756

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