Materials Data on In2AsSe by Materials Project

doi:10.17188/1283135

Title: Materials Data on In2AsSe by Materials Project

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Abstract

In2AsSe is Chalcopyrite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent In+2.50+ sites. In the first In+2.50+ site, In+2.50+ is bonded to two As3- and two Se2- atoms to form corner-sharing InAs2Se2 tetrahedra. Both In–As bond lengths are 2.73 Å. Both In–Se bond lengths are 2.82 Å. In the second In+2.50+ site, In+2.50+ is bonded to two As3- and two Se2- atoms to form corner-sharing InAs2Se2 tetrahedra. There are one shorter (2.72 Å) and one longer (2.73 Å) In–As bond lengths. Both In–Se bond lengths are 2.82 Å. In the third In+2.50+ site, In+2.50+ is bonded to two As3- and two Se2- atoms to form corner-sharing InAs2Se2 tetrahedra. Both In–As bond lengths are 2.72 Å. Both In–Se bond lengths are 2.81 Å. In the fourth In+2.50+ site, In+2.50+ is bonded to two As3- and two Se2- atoms to form corner-sharing InAs2Se2 tetrahedra. Both In–As bond lengths are 2.73 Å. There are one shorter (2.81 Å) and one longer (2.82 Å) In–Se bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to four In+2.50+ atoms to form AsIn4 tetrahedra that share corners with four equivalentmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mp-676682

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; In2AsSe; As-In-Se

OSTI Identifier:: 1283135

DOI:: https://doi.org/10.17188/1283135

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                    The Materials Project. Materials Data on In2AsSe by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1283135.

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                    The Materials Project. Materials Data on In2AsSe by Materials Project.  United States.  doi:https://doi.org/10.17188/1283135

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                    The Materials Project. 2020.  
"Materials Data on In2AsSe by Materials Project".  United States.  doi:https://doi.org/10.17188/1283135.  https://www.osti.gov/servlets/purl/1283135. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1283135,

  title        = {Materials Data on In2AsSe by Materials Project},

  author       = {The Materials Project},

  abstractNote = {In2AsSe is Chalcopyrite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent In+2.50+ sites. In the first In+2.50+ site, In+2.50+ is bonded to two As3- and two Se2- atoms to form corner-sharing InAs2Se2 tetrahedra. Both In–As bond lengths are 2.73 Å. Both In–Se bond lengths are 2.82 Å. In the second In+2.50+ site, In+2.50+ is bonded to two As3- and two Se2- atoms to form corner-sharing InAs2Se2 tetrahedra. There are one shorter (2.72 Å) and one longer (2.73 Å) In–As bond lengths. Both In–Se bond lengths are 2.82 Å. In the third In+2.50+ site, In+2.50+ is bonded to two As3- and two Se2- atoms to form corner-sharing InAs2Se2 tetrahedra. Both In–As bond lengths are 2.72 Å. Both In–Se bond lengths are 2.81 Å. In the fourth In+2.50+ site, In+2.50+ is bonded to two As3- and two Se2- atoms to form corner-sharing InAs2Se2 tetrahedra. Both In–As bond lengths are 2.73 Å. There are one shorter (2.81 Å) and one longer (2.82 Å) In–Se bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to four In+2.50+ atoms to form AsIn4 tetrahedra that share corners with four equivalent AsIn4 tetrahedra and corners with eight SeIn4 tetrahedra. In the second As3- site, As3- is bonded to four In+2.50+ atoms to form AsIn4 tetrahedra that share corners with four equivalent AsIn4 tetrahedra and corners with eight SeIn4 tetrahedra. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four In+2.50+ atoms to form SeIn4 tetrahedra that share corners with four equivalent SeIn4 tetrahedra and corners with eight AsIn4 tetrahedra. In the second Se2- site, Se2- is bonded to four In+2.50+ atoms to form SeIn4 tetrahedra that share corners with four equivalent SeIn4 tetrahedra and corners with eight AsIn4 tetrahedra.},

  doi          = {10.17188/1283135},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1283135

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