Materials Data on BaCrS2 by Materials Project

doi:10.17188/1681426

Title: Materials Data on BaCrS2 by Materials Project

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Abstract

BaCrS2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba2+ is bonded to five equivalent S2- atoms to form distorted BaS5 square pyramids that share corners with four equivalent BaS5 square pyramids, corners with five equivalent CrS5 trigonal bipyramids, and edges with eight equivalent BaS5 square pyramids. There are one shorter (3.17 Å) and four longer (3.29 Å) Ba–S bond lengths. Cr2+ is bonded to five S2- atoms to form distorted CrS5 trigonal bipyramids that share corners with five equivalent BaS5 square pyramids, corners with four equivalent CrS5 trigonal bipyramids, and edges with four equivalent CrS5 trigonal bipyramids. There are one shorter (2.40 Å) and four longer (2.45 Å) Cr–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Cr2+ atoms. In the second S2- site, S2- is bonded to five equivalent Ba2+ and one Cr2+ atom to form a mixture of distorted edge and corner-sharing SBa5Cr octahedra. The corner-sharing octahedral tilt angles are 12°.

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1078516

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; BaCrS2; Ba-Cr-S

OSTI Identifier:: 1681426

DOI:: https://doi.org/10.17188/1681426

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                    The Materials Project. Materials Data on BaCrS2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1681426.

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                    The Materials Project. Materials Data on BaCrS2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1681426

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                    The Materials Project. 2020.  
"Materials Data on BaCrS2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1681426.  https://www.osti.gov/servlets/purl/1681426. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1681426,

  title        = {Materials Data on BaCrS2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaCrS2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba2+ is bonded to five equivalent S2- atoms to form distorted BaS5 square pyramids that share corners with four equivalent BaS5 square pyramids, corners with five equivalent CrS5 trigonal bipyramids, and edges with eight equivalent BaS5 square pyramids. There are one shorter (3.17 Å) and four longer (3.29 Å) Ba–S bond lengths. Cr2+ is bonded to five S2- atoms to form distorted CrS5 trigonal bipyramids that share corners with five equivalent BaS5 square pyramids, corners with four equivalent CrS5 trigonal bipyramids, and edges with four equivalent CrS5 trigonal bipyramids. There are one shorter (2.40 Å) and four longer (2.45 Å) Cr–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Cr2+ atoms. In the second S2- site, S2- is bonded to five equivalent Ba2+ and one Cr2+ atom to form a mixture of distorted edge and corner-sharing SBa5Cr octahedra. The corner-sharing octahedral tilt angles are 12°.},

  doi          = {10.17188/1681426},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1681426

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