Materials Data on La2MgI8 by Materials Project

doi:10.17188/1299889

Title: Materials Data on La2MgI8 by Materials Project

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Abstract

MgLa2I8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg2+ is bonded to six I1- atoms to form MgI6 octahedra that share corners with two equivalent LaI7 pentagonal bipyramids and edges with four equivalent LaI7 pentagonal bipyramids. There are a spread of Mg–I bond distances ranging from 2.87–3.12 Å. La3+ is bonded to seven I1- atoms to form distorted LaI7 pentagonal bipyramids that share a cornercorner with one MgI6 octahedra, edges with two equivalent MgI6 octahedra, and edges with three equivalent LaI7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of La–I bond distances ranging from 3.17–3.50 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a water-like geometry to two equivalent La3+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent La3+ atoms. In the third I1- site, I1- is bonded in a water-like geometry to one Mg2+ and one La3+ atom. In the fourth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two equivalent La3+ atoms.

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-770574

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; La2MgI8; I-La-Mg

OSTI Identifier:: 1299889

DOI:: https://doi.org/10.17188/1299889

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                    The Materials Project. Materials Data on La2MgI8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1299889.

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                    The Materials Project. Materials Data on La2MgI8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1299889

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                    The Materials Project. 2020.  
"Materials Data on La2MgI8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1299889.  https://www.osti.gov/servlets/purl/1299889. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1299889,

  title        = {Materials Data on La2MgI8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgLa2I8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg2+ is bonded to six I1- atoms to form MgI6 octahedra that share corners with two equivalent LaI7 pentagonal bipyramids and edges with four equivalent LaI7 pentagonal bipyramids. There are a spread of Mg–I bond distances ranging from 2.87–3.12 Å. La3+ is bonded to seven I1- atoms to form distorted LaI7 pentagonal bipyramids that share a cornercorner with one MgI6 octahedra, edges with two equivalent MgI6 octahedra, and edges with three equivalent LaI7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of La–I bond distances ranging from 3.17–3.50 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a water-like geometry to two equivalent La3+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent La3+ atoms. In the third I1- site, I1- is bonded in a water-like geometry to one Mg2+ and one La3+ atom. In the fourth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two equivalent La3+ atoms.},

  doi          = {10.17188/1299889},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1299889

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