Materials Data on MgInSe3 by Materials Project

doi:10.17188/1722097

Title: Materials Data on MgInSe3 by Materials Project

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Abstract

MgInSe3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one MgInSe3 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded to six Se+1.67- atoms to form edge-sharing MgSe6 octahedra. There are a spread of Mg–Se bond distances ranging from 2.69–2.79 Å. In3+ is bonded in a trigonal planar geometry to three Se+1.67- atoms. There are one shorter (2.56 Å) and two longer (2.57 Å) In–Se bond lengths. There are two inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded in a distorted T-shaped geometry to two equivalent Mg2+ and one In3+ atom. In the second Se+1.67- site, Se+1.67- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mg2+ and one In3+ atom.

Authors:: The Materials Project

Publication Date:: 2019-01-16

Other Number(s):: mp-1232193

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; MgInSe3; In-Mg-Se

OSTI Identifier:: 1722097

DOI:: https://doi.org/10.17188/1722097

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                    The Materials Project. Materials Data on MgInSe3 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1722097.

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                    The Materials Project. Materials Data on MgInSe3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1722097

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                    The Materials Project. 2019.  
"Materials Data on MgInSe3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1722097.  https://www.osti.gov/servlets/purl/1722097. Pub date:Wed Jan 16 00:00:00 EST 2019

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@article{osti_1722097,

  title        = {Materials Data on MgInSe3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgInSe3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one MgInSe3 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded to six Se+1.67- atoms to form edge-sharing MgSe6 octahedra. There are a spread of Mg–Se bond distances ranging from 2.69–2.79 Å. In3+ is bonded in a trigonal planar geometry to three Se+1.67- atoms. There are one shorter (2.56 Å) and two longer (2.57 Å) In–Se bond lengths. There are two inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded in a distorted T-shaped geometry to two equivalent Mg2+ and one In3+ atom. In the second Se+1.67- site, Se+1.67- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mg2+ and one In3+ atom.},

  doi          = {10.17188/1722097},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1722097

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