Materials Data on Ba3Zr2S7 by Materials Project

doi:10.17188/1267778

Title: Materials Data on Ba3Zr2S7 by Materials Project

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Abstract

Ba3Zr2S7 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.13–3.81 Å. In the second Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with four equivalent BaS12 cuboctahedra, faces with four equivalent BaS12 cuboctahedra, and faces with eight equivalent ZrS6 octahedra. There are a spread of Ba–S bond distances ranging from 3.51–3.58 Å. Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with five equivalent ZrS6 octahedra and faces with four equivalent BaS12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Zr–S bond distances ranging from 2.52–2.59 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Zr4+ atoms. In the second S2- site, S2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Zr4+ atoms. In the third S2- site, S2- is bonded to four Ba2+more »« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-554172

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; Ba3Zr2S7; Ba-S-Zr

OSTI Identifier:: 1267778

DOI:: https://doi.org/10.17188/1267778

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                    The Materials Project. Materials Data on Ba3Zr2S7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1267778.

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                    The Materials Project. Materials Data on Ba3Zr2S7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1267778

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                    The Materials Project. 2020.  
"Materials Data on Ba3Zr2S7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1267778.  https://www.osti.gov/servlets/purl/1267778. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1267778,

  title        = {Materials Data on Ba3Zr2S7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba3Zr2S7 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.13–3.81 Å. In the second Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with four equivalent BaS12 cuboctahedra, faces with four equivalent BaS12 cuboctahedra, and faces with eight equivalent ZrS6 octahedra. There are a spread of Ba–S bond distances ranging from 3.51–3.58 Å. Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with five equivalent ZrS6 octahedra and faces with four equivalent BaS12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Zr–S bond distances ranging from 2.52–2.59 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Zr4+ atoms. In the second S2- site, S2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Zr4+ atoms. In the third S2- site, S2- is bonded to four Ba2+ and two equivalent Zr4+ atoms to form a mixture of distorted face and corner-sharing SBa4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to five equivalent Ba2+ and one Zr4+ atom.},

  doi          = {10.17188/1267778},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1267778

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