Materials Data on BaSe3 by Materials Project

doi:10.17188/1289580

Title: Materials Data on BaSe3 by Materials Project

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Abstract

BaSe3 is Barium trisulfide structured and crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Ba is bonded to twelve Se atoms to form a mixture of distorted face and corner-sharing BaSe12 cuboctahedra. There are a spread of Ba–Se bond distances ranging from 3.41–3.79 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 5-coordinate geometry to four equivalent Ba and one Se atom. The Se–Se bond length is 2.41 Å. In the second Se site, Se is bonded in a 2-coordinate geometry to four equivalent Ba and two equivalent Se atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-7548

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; BaSe3; Ba-Se

OSTI Identifier:: 1289580

DOI:: https://doi.org/10.17188/1289580

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                    The Materials Project. Materials Data on BaSe3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1289580.

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                    The Materials Project. Materials Data on BaSe3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1289580

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                    The Materials Project. 2020.  
"Materials Data on BaSe3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1289580.  https://www.osti.gov/servlets/purl/1289580. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1289580,

  title        = {Materials Data on BaSe3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaSe3 is Barium trisulfide structured and crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Ba is bonded to twelve Se atoms to form a mixture of distorted face and corner-sharing BaSe12 cuboctahedra. There are a spread of Ba–Se bond distances ranging from 3.41–3.79 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 5-coordinate geometry to four equivalent Ba and one Se atom. The Se–Se bond length is 2.41 Å. In the second Se site, Se is bonded in a 2-coordinate geometry to four equivalent Ba and two equivalent Se atoms.},

  doi          = {10.17188/1289580},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1289580

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