Materials Data on Ba3Zr2S7 by Materials Project

doi:10.17188/1309157

Title: Materials Data on Ba3Zr2S7 by Materials Project

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Abstract

Ba3Zr2S7 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.25–3.52 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.13–3.48 Å. Zr4+ is bonded to six S2- atoms to form corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 5–21°. There are a spread of Zr–S bond distances ranging from 2.53–2.59 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ba2+ and one Zr4+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Zr4+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Zr4+ atoms. In the fourth S2- site, S2- is bonded to four Ba2+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharingmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-8570

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:: 1309157

DOI:: https://doi.org/10.17188/1309157

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                    The Materials Project. Materials Data on Ba3Zr2S7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1309157.

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                    The Materials Project. Materials Data on Ba3Zr2S7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1309157

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                    The Materials Project. 2020.  
"Materials Data on Ba3Zr2S7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1309157.  https://www.osti.gov/servlets/purl/1309157. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1309157,

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

  author       = {The Materials Project},

  abstractNote = {Ba3Zr2S7 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.25–3.52 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.13–3.48 Å. Zr4+ is bonded to six S2- atoms to form corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 5–21°. There are a spread of Zr–S bond distances ranging from 2.53–2.59 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ba2+ and one Zr4+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Zr4+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Zr4+ atoms. In the fourth S2- site, S2- is bonded to four Ba2+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing SBa4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Zr4+ atoms.},

  doi          = {10.17188/1309157},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1309157

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