Materials Data on In2Se by Materials Project

doi:10.17188/1278877

Title: Materials Data on In2Se by Materials Project

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Abstract

In2Se crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are four inequivalent In1+ sites. In the first In1+ site, In1+ is bonded in an L-shaped geometry to two equivalent Se2- atoms. Both In–Se bond lengths are 2.97 Å. In the second In1+ site, In1+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are one shorter (2.81 Å) and two longer (2.99 Å) In–Se bond lengths. In the third In1+ site, In1+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are one shorter (2.83 Å) and two longer (2.88 Å) In–Se bond lengths. In the fourth In1+ site, In1+ is bonded in a T-shaped geometry to three Se2- atoms. There are a spread of In–Se bond distances ranging from 2.90–3.05 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six In1+ atoms to form SeIn6 octahedra that share corners with two equivalent SeIn5 trigonal bipyramids, edges with two equivalent SeIn6 octahedra, and edges with two equivalent SeIn5 trigonal bipyramids. In the second Se2- site, Se2- is bonded to five In1+ atoms to form SeIn5 trigonal bipyramids that share corners with two equivalentmore »« less

Authors:: The Materials Project

Publication Date:: Mon Jul 20 00:00:00 EDT 2020

Other Number(s):: mp-627397

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; In2Se; In-Se

OSTI Identifier:: 1278877

DOI:: https://doi.org/10.17188/1278877

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                    The Materials Project. Materials Data on In2Se by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1278877.

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                    The Materials Project. Materials Data on In2Se by Materials Project.  United States.  doi:https://doi.org/10.17188/1278877

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                    The Materials Project. 2020.  
"Materials Data on In2Se by Materials Project".  United States.  doi:https://doi.org/10.17188/1278877.  https://www.osti.gov/servlets/purl/1278877. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1278877,

  title        = {Materials Data on In2Se by Materials Project},

  author       = {The Materials Project},

  abstractNote = {In2Se crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are four inequivalent In1+ sites. In the first In1+ site, In1+ is bonded in an L-shaped geometry to two equivalent Se2- atoms. Both In–Se bond lengths are 2.97 Å. In the second In1+ site, In1+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are one shorter (2.81 Å) and two longer (2.99 Å) In–Se bond lengths. In the third In1+ site, In1+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are one shorter (2.83 Å) and two longer (2.88 Å) In–Se bond lengths. In the fourth In1+ site, In1+ is bonded in a T-shaped geometry to three Se2- atoms. There are a spread of In–Se bond distances ranging from 2.90–3.05 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six In1+ atoms to form SeIn6 octahedra that share corners with two equivalent SeIn5 trigonal bipyramids, edges with two equivalent SeIn6 octahedra, and edges with two equivalent SeIn5 trigonal bipyramids. In the second Se2- site, Se2- is bonded to five In1+ atoms to form SeIn5 trigonal bipyramids that share corners with two equivalent SeIn6 octahedra, corners with two equivalent SeIn5 trigonal bipyramids, edges with two equivalent SeIn6 octahedra, and an edgeedge with one SeIn5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 14–74°.},

  doi          = {10.17188/1278877},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 20 00:00:00 EDT 2020},

  month        = {Mon Jul 20 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1278877

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