Materials Data on BaZrS3 by Materials Project

doi:10.17188/1264764

Title: Materials Data on BaZrS3 by Materials Project

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Abstract

BaZrS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.47 Å. Zr4+ is bonded to six S2- atoms to form corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 20–22°. There are four shorter (2.56 Å) and two longer (2.57 Å) Zr–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Zr4+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Zr4+ atoms.

Authors:: The Materials Project

Publication Date:: Sat May 09 00:00:00 EDT 2020

Other Number(s):: mp-540771

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; BaZrS3; Ba-S-Zr

OSTI Identifier:: 1264764

DOI:: https://doi.org/10.17188/1264764

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                    The Materials Project. Materials Data on BaZrS3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1264764.

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                    The Materials Project. Materials Data on BaZrS3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1264764

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                    The Materials Project. 2020.  
"Materials Data on BaZrS3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1264764.  https://www.osti.gov/servlets/purl/1264764. Pub date:Sat May 09 00:00:00 EDT 2020

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@article{osti_1264764,

  title        = {Materials Data on BaZrS3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaZrS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.47 Å. Zr4+ is bonded to six S2- atoms to form corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 20–22°. There are four shorter (2.56 Å) and two longer (2.57 Å) Zr–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Zr4+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Zr4+ atoms.},

  doi          = {10.17188/1264764},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 09 00:00:00 EDT 2020},

  month        = {Sat May 09 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1264764

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