Materials Data on In4Se3 by Materials Project

doi:10.17188/1195118

Title: Materials Data on In4Se3 by Materials Project

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Abstract

In4Se3 crystallizes in the orthorhombic Pnnm space group. The structure is two-dimensional and consists of two In4Se3 sheets oriented in the (0, 1, 0) direction. there are four inequivalent In+1.50+ sites. In the first In+1.50+ site, In+1.50+ is bonded to five Se2- atoms to form distorted edge-sharing InSe5 square pyramids. There are a spread of In–Se bond distances ranging from 3.01–3.47 Å. In the second In+1.50+ site, In+1.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.68 Å) and one longer (2.75 Å) In–Se bond lengths. In the third In+1.50+ site, In+1.50+ is bonded in an L-shaped geometry to two equivalent Se2- atoms. Both In–Se bond lengths are 2.84 Å. In the fourth In+1.50+ site, In+1.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.69 Å) and two longer (2.74 Å) In–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three In+1.50+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five In+1.50+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to fivemore » In+1.50+ atoms.« less

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-19932

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; In4Se3; In-Se

OSTI Identifier:: 1195118

DOI:: https://doi.org/10.17188/1195118

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                    The Materials Project. Materials Data on In4Se3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1195118.

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                    The Materials Project. Materials Data on In4Se3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1195118

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                    The Materials Project. 2020.  
"Materials Data on In4Se3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1195118.  https://www.osti.gov/servlets/purl/1195118. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1195118,

  title        = {Materials Data on In4Se3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {In4Se3 crystallizes in the orthorhombic Pnnm space group. The structure is two-dimensional and consists of two In4Se3 sheets oriented in the (0, 1, 0) direction. there are four inequivalent In+1.50+ sites. In the first In+1.50+ site, In+1.50+ is bonded to five Se2- atoms to form distorted edge-sharing InSe5 square pyramids. There are a spread of In–Se bond distances ranging from 3.01–3.47 Å. In the second In+1.50+ site, In+1.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.68 Å) and one longer (2.75 Å) In–Se bond lengths. In the third In+1.50+ site, In+1.50+ is bonded in an L-shaped geometry to two equivalent Se2- atoms. Both In–Se bond lengths are 2.84 Å. In the fourth In+1.50+ site, In+1.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.69 Å) and two longer (2.74 Å) In–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three In+1.50+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five In+1.50+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to five In+1.50+ atoms.},

  doi          = {10.17188/1195118},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1195118

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