Materials Data on BaLa2CoS5 by Materials Project

doi:10.17188/1197636

Title: Materials Data on BaLa2CoS5 by Materials Project

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Abstract

BaLa2CoS5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten S2- atoms. There are two shorter (3.38 Å) and eight longer (3.42 Å) Ba–S bond lengths. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.84–3.10 Å. Co2+ is bonded in a distorted tetrahedral geometry to four equivalent S2- atoms. All Co–S bond lengths are 2.24 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ba2+, three equivalent La3+, and one Co2+ atom to form a mixture of distorted edge, corner, and face-sharing SBa2La3Co octahedra. The corner-sharing octahedra tilt angles range from 32–64°. In the second S2- site, S2- is bonded to two equivalent Ba2+ and four equivalent La3+ atoms to form SBa2La4 octahedra that share corners with twenty-two SBa2La4 octahedra and faces with eight equivalent SBa2La3Co octahedra. The corner-sharing octahedra tilt angles range from 0–64°.

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-22423

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; BaLa2CoS5; Ba-Co-La-S

OSTI Identifier:: 1197636

DOI:: https://doi.org/10.17188/1197636

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                    The Materials Project. Materials Data on BaLa2CoS5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1197636.

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                    The Materials Project. Materials Data on BaLa2CoS5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1197636

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                    The Materials Project. 2020.  
"Materials Data on BaLa2CoS5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1197636.  https://www.osti.gov/servlets/purl/1197636. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1197636,

  title        = {Materials Data on BaLa2CoS5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaLa2CoS5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten S2- atoms. There are two shorter (3.38 Å) and eight longer (3.42 Å) Ba–S bond lengths. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.84–3.10 Å. Co2+ is bonded in a distorted tetrahedral geometry to four equivalent S2- atoms. All Co–S bond lengths are 2.24 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ba2+, three equivalent La3+, and one Co2+ atom to form a mixture of distorted edge, corner, and face-sharing SBa2La3Co octahedra. The corner-sharing octahedra tilt angles range from 32–64°. In the second S2- site, S2- is bonded to two equivalent Ba2+ and four equivalent La3+ atoms to form SBa2La4 octahedra that share corners with twenty-two SBa2La4 octahedra and faces with eight equivalent SBa2La3Co octahedra. The corner-sharing octahedra tilt angles range from 0–64°.},

  doi          = {10.17188/1197636},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1197636

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