Materials Data on Ba2In2Se5 by Materials Project

doi:10.17188/1276513

Title: Materials Data on Ba2In2Se5 by Materials Project

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Abstract

Ba2In2Se5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.31–4.00 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.27–3.92 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form corner-sharing InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.56–2.69 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form corner-sharing InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.59–2.67 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Ba2+ and one In3+ atom to form distorted SeBa4In trigonal bipyramids that share corners with seven SeBa4In trigonal bipyramids and edges with six SeBa3In2 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+ and two In3+ atoms. Inmore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-573635

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; Ba2In2Se5; Ba-In-Se

OSTI Identifier:: 1276513

DOI:: https://doi.org/10.17188/1276513

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                    The Materials Project. Materials Data on Ba2In2Se5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1276513.

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                    The Materials Project. Materials Data on Ba2In2Se5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1276513

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                    The Materials Project. 2020.  
"Materials Data on Ba2In2Se5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1276513.  https://www.osti.gov/servlets/purl/1276513. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1276513,

  title        = {Materials Data on Ba2In2Se5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2In2Se5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.31–4.00 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.27–3.92 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form corner-sharing InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.56–2.69 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form corner-sharing InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.59–2.67 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Ba2+ and one In3+ atom to form distorted SeBa4In trigonal bipyramids that share corners with seven SeBa4In trigonal bipyramids and edges with six SeBa3In2 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+ and two In3+ atoms. In the third Se2- site, Se2- is bonded to three Ba2+ and two In3+ atoms to form a mixture of distorted edge and corner-sharing SeBa3In2 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to four Ba2+ and one In3+ atom to form distorted SeBa4In trigonal bipyramids that share corners with seven SeBa3In2 trigonal bipyramids and edges with six SeBa4In trigonal bipyramids. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Ba2+ and two In3+ atoms.},

  doi          = {10.17188/1276513},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1276513

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