Materials Data on In6Se7 by Materials Project

doi:10.17188/1273948

Title: Materials Data on In6Se7 by Materials Project

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Abstract

In6Se7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent In+2.33+ sites. In the first In+2.33+ site, In+2.33+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of In–Se bond distances ranging from 3.19–3.49 Å. In the second In+2.33+ site, In+2.33+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of In–Se bond distances ranging from 2.70–2.97 Å. In the third In+2.33+ site, In+2.33+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of In–Se bond distances ranging from 2.72–3.01 Å. In the fourth In+2.33+ site, In+2.33+ is bonded to six Se2- atoms to form edge-sharing InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.77–2.86 Å. In the fifth In+2.33+ site, In+2.33+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of In–Se bond distances ranging from 2.68–2.75 Å. In the sixth In+2.33+ site, In+2.33+ is bonded in a distorted T-shaped geometrymore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-567596

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; In6Se7; In-Se

OSTI Identifier:: 1273948

DOI:: https://doi.org/10.17188/1273948

Citation Formats


                    The Materials Project. Materials Data on In6Se7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1273948.

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                    The Materials Project. Materials Data on In6Se7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1273948

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                    The Materials Project. 2020.  
"Materials Data on In6Se7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1273948.  https://www.osti.gov/servlets/purl/1273948. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1273948,

  title        = {Materials Data on In6Se7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {In6Se7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent In+2.33+ sites. In the first In+2.33+ site, In+2.33+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of In–Se bond distances ranging from 3.19–3.49 Å. In the second In+2.33+ site, In+2.33+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of In–Se bond distances ranging from 2.70–2.97 Å. In the third In+2.33+ site, In+2.33+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of In–Se bond distances ranging from 2.72–3.01 Å. In the fourth In+2.33+ site, In+2.33+ is bonded to six Se2- atoms to form edge-sharing InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.77–2.86 Å. In the fifth In+2.33+ site, In+2.33+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of In–Se bond distances ranging from 2.68–2.75 Å. In the sixth In+2.33+ site, In+2.33+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are a spread of In–Se bond distances ranging from 2.71–2.78 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to five In+2.33+ atoms. In the second Se2- site, Se2- is bonded to five In+2.33+ atoms to form a mixture of distorted edge and corner-sharing SeIn5 square pyramids. In the third Se2- site, Se2- is bonded to five In+2.33+ atoms to form a mixture of distorted edge and corner-sharing SeIn5 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to five In+2.33+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three In+2.33+ atoms. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to three In+2.33+ atoms. In the seventh Se2- site, Se2- is bonded to five In+2.33+ atoms to form a mixture of edge and corner-sharing SeIn5 square pyramids.},

  doi          = {10.17188/1273948},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1273948

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