Materials Data on In2AgSe3I by Materials Project

doi:10.17188/1733093

Title: Materials Data on In2AgSe3I by Materials Project

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Abstract

AgIn2Se3I is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ag1+ is bonded to three equivalent Se2- and one I1- atom to form AgSe3I trigonal pyramids that share corners with twelve InSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–67°. All Ag–Se bond lengths are 2.65 Å. The Ag–I bond length is 3.05 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six equivalent Se2- atoms to form InSe6 octahedra that share corners with six equivalent AgSe3I trigonal pyramids and edges with six equivalent InSe4I2 octahedra. All In–Se bond lengths are 2.85 Å. In the second In3+ site, In3+ is bonded to four equivalent Se2- and two equivalent I1- atoms to form InSe4I2 octahedra that share corners with six equivalent AgSe3I trigonal pyramids and edges with six InSe6 octahedra. All In–Se bond lengths are 2.75 Å. Both In–I bond lengths are 3.11 Å. Se2- is bonded to one Ag1+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing SeIn3Ag tetrahedra. I1- is bonded in a distorted rectangular see-saw-like geometry to one Ag1+ and three equivalent In3+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1224031

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; In2AgSe3I; Ag-I-In-Se

OSTI Identifier:: 1733093

DOI:: https://doi.org/10.17188/1733093

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                    The Materials Project. Materials Data on In2AgSe3I by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1733093.

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                    The Materials Project. Materials Data on In2AgSe3I by Materials Project.  United States.  doi:https://doi.org/10.17188/1733093

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                    The Materials Project. 2020.  
"Materials Data on In2AgSe3I by Materials Project".  United States.  doi:https://doi.org/10.17188/1733093.  https://www.osti.gov/servlets/purl/1733093. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1733093,

  title        = {Materials Data on In2AgSe3I by Materials Project},

  author       = {The Materials Project},

  abstractNote = {AgIn2Se3I is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ag1+ is bonded to three equivalent Se2- and one I1- atom to form AgSe3I trigonal pyramids that share corners with twelve InSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–67°. All Ag–Se bond lengths are 2.65 Å. The Ag–I bond length is 3.05 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six equivalent Se2- atoms to form InSe6 octahedra that share corners with six equivalent AgSe3I trigonal pyramids and edges with six equivalent InSe4I2 octahedra. All In–Se bond lengths are 2.85 Å. In the second In3+ site, In3+ is bonded to four equivalent Se2- and two equivalent I1- atoms to form InSe4I2 octahedra that share corners with six equivalent AgSe3I trigonal pyramids and edges with six InSe6 octahedra. All In–Se bond lengths are 2.75 Å. Both In–I bond lengths are 3.11 Å. Se2- is bonded to one Ag1+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing SeIn3Ag tetrahedra. I1- is bonded in a distorted rectangular see-saw-like geometry to one Ag1+ and three equivalent In3+ atoms.},

  doi          = {10.17188/1733093},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1733093

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