Materials Data on LaMgI5 by Materials Project

doi:10.17188/1299894

Title: Materials Data on LaMgI5 by Materials Project

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Abstract

MgLaI5 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two MgLaI5 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four I1- atoms to form MgI4 tetrahedra that share a cornercorner with one LaI6 octahedra and edges with two LaI6 octahedra. The corner-sharing octahedral tilt angles are 72°. There are a spread of Mg–I bond distances ranging from 2.74–2.86 Å. In the second Mg2+ site, Mg2+ is bonded to four I1- atoms to form MgI4 tetrahedra that share a cornercorner with one LaI6 octahedra and edges with two LaI6 octahedra. The corner-sharing octahedral tilt angles are 72°. There are a spread of Mg–I bond distances ranging from 2.73–2.83 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six I1- atoms to form distorted LaI6 octahedra that share corners with two equivalent LaI6 octahedra, a cornercorner with one MgI4 tetrahedra, and edges with two MgI4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of La–I bond distances ranging from 2.97–3.43 Å. In the second La3+ site, La3+ is bondedmore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-770579

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; LaMgI5; I-La-Mg

OSTI Identifier:: 1299894

DOI:: https://doi.org/10.17188/1299894

Citation Formats


                    The Materials Project. Materials Data on LaMgI5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1299894.

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                    The Materials Project. Materials Data on LaMgI5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1299894

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                    The Materials Project. 2020.  
"Materials Data on LaMgI5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1299894.  https://www.osti.gov/servlets/purl/1299894. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1299894,

  title        = {Materials Data on LaMgI5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgLaI5 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two MgLaI5 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four I1- atoms to form MgI4 tetrahedra that share a cornercorner with one LaI6 octahedra and edges with two LaI6 octahedra. The corner-sharing octahedral tilt angles are 72°. There are a spread of Mg–I bond distances ranging from 2.74–2.86 Å. In the second Mg2+ site, Mg2+ is bonded to four I1- atoms to form MgI4 tetrahedra that share a cornercorner with one LaI6 octahedra and edges with two LaI6 octahedra. The corner-sharing octahedral tilt angles are 72°. There are a spread of Mg–I bond distances ranging from 2.73–2.83 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six I1- atoms to form distorted LaI6 octahedra that share corners with two equivalent LaI6 octahedra, a cornercorner with one MgI4 tetrahedra, and edges with two MgI4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of La–I bond distances ranging from 2.97–3.43 Å. In the second La3+ site, La3+ is bonded to six I1- atoms to form distorted LaI6 octahedra that share corners with two equivalent LaI6 octahedra, a cornercorner with one MgI4 tetrahedra, and edges with two MgI4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of La–I bond distances ranging from 2.97–3.44 Å. There are ten inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one La3+ atom. In the second I1- site, I1- is bonded in an L-shaped geometry to one Mg2+ and one La3+ atom. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to one Mg2+ and two La3+ atoms. In the fourth I1- site, I1- is bonded in an L-shaped geometry to one Mg2+ and one La3+ atom. In the fifth I1- site, I1- is bonded in an L-shaped geometry to one Mg2+ and one La3+ atom. In the sixth I1- site, I1- is bonded in a water-like geometry to one Mg2+ and one La3+ atom. In the seventh I1- site, I1- is bonded in a water-like geometry to one Mg2+ and one La3+ atom. In the eighth I1- site, I1- is bonded in a distorted T-shaped geometry to one Mg2+ and two La3+ atoms. In the ninth I1- site, I1- is bonded in an L-shaped geometry to one Mg2+ and one La3+ atom. In the tenth I1- site, I1- is bonded in a single-bond geometry to one La3+ atom.},

  doi          = {10.17188/1299894},

  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/10.17188/1299894

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Materials Data on LaMgI5 by Materials Project

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MgLaI5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to four I1- atoms to form MgI4 tetrahedra that share corners with four equivalent LaI6 octahedra. The corner-sharing octahedra tilt angles range from 32–59°. There are a spread of Mg–I bond distances ranging from 2.75–2.82 Å. La3+ is bonded to six I1- atoms to form LaI6 octahedra that share corners with two equivalent LaI6 octahedra and corners with four equivalent MgI4 tetrahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of La–I bond distances ranging from 3.17–3.22 Å. There are five inequivalentmore »« less
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MgLaI5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to four I1- atoms to form MgI4 tetrahedra that share corners with two equivalent LaI6 octahedra and an edgeedge with one MgI4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Mg–I bond distances ranging from 2.75–2.77 Å. La3+ is bonded to six I1- atoms to form LaI6 octahedra that share corners with four equivalent LaI6 octahedra and corners with two equivalent MgI4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–25°. There are a spread of La–I bond distancesmore »« less
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