Materials Data on NaInI4 by Materials Project

doi:10.17188/1202671

Title: Materials Data on NaInI4 by Materials Project

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Abstract

NaInI4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six I1- atoms to form NaI6 octahedra that share corners with two equivalent NaI6 octahedra, corners with two equivalent InI4 tetrahedra, an edgeedge with one NaI6 octahedra, and edges with two equivalent InI4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Na–I bond distances ranging from 3.22–3.45 Å. In3+ is bonded to four I1- atoms to form InI4 tetrahedra that share corners with two equivalent NaI6 octahedra and edges with two equivalent NaI6 octahedra. The corner-sharing octahedra tilt angles range from 62–65°. There are a spread of In–I bond distances ranging from 2.74–2.80 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to one Na1+ and one In3+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one In3+ atom. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one In3+ atom. In the fourth I1- site, I1- is bonded in a bent 120 degrees geometry to one Na1+ andmore » one In3+ atom.« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-28570

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; NaInI4; I-In-Na

OSTI Identifier:: 1202671

DOI:: https://doi.org/10.17188/1202671

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                    The Materials Project. Materials Data on NaInI4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1202671.

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                    The Materials Project. Materials Data on NaInI4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1202671

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                    The Materials Project. 2020.  
"Materials Data on NaInI4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1202671.  https://www.osti.gov/servlets/purl/1202671. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1202671,

  title        = {Materials Data on NaInI4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaInI4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six I1- atoms to form NaI6 octahedra that share corners with two equivalent NaI6 octahedra, corners with two equivalent InI4 tetrahedra, an edgeedge with one NaI6 octahedra, and edges with two equivalent InI4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Na–I bond distances ranging from 3.22–3.45 Å. In3+ is bonded to four I1- atoms to form InI4 tetrahedra that share corners with two equivalent NaI6 octahedra and edges with two equivalent NaI6 octahedra. The corner-sharing octahedra tilt angles range from 62–65°. There are a spread of In–I bond distances ranging from 2.74–2.80 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to one Na1+ and one In3+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one In3+ atom. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one In3+ atom. In the fourth I1- site, I1- is bonded in a bent 120 degrees geometry to one Na1+ and one In3+ atom.},

  doi          = {10.17188/1202671},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1202671

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