Materials Data on Ba3CrS5 by Materials Project

doi:10.17188/1205251

Title: Materials Data on Ba3CrS5 by Materials Project

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Abstract

Ba3CrS5 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.06–3.84 Å. Cr4+ is bonded to six equivalent S2- atoms to form face-sharing CrS6 octahedra. All Cr–S bond lengths are 2.47 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to five equivalent Ba2+ and two equivalent Cr4+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six equivalent Ba2+ atoms.

Authors:: The Materials Project

Publication Date:: Wed May 10 00:00:00 EDT 2017

Other Number(s):: mp-30903

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; Ba3CrS5; Ba-Cr-S

OSTI Identifier:: 1205251

DOI:: https://doi.org/10.17188/1205251

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                    The Materials Project. Materials Data on Ba3CrS5 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1205251.

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                    The Materials Project. Materials Data on Ba3CrS5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1205251

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                    The Materials Project. 2017.  
"Materials Data on Ba3CrS5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1205251.  https://www.osti.gov/servlets/purl/1205251. Pub date:Wed May 10 00:00:00 EDT 2017

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@article{osti_1205251,

  title        = {Materials Data on Ba3CrS5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba3CrS5 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.06–3.84 Å. Cr4+ is bonded to six equivalent S2- atoms to form face-sharing CrS6 octahedra. All Cr–S bond lengths are 2.47 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to five equivalent Ba2+ and two equivalent Cr4+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six equivalent Ba2+ atoms.},

  doi          = {10.17188/1205251},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed May 10 00:00:00 EDT 2017},

  month        = {Wed May 10 00:00:00 EDT 2017}

}

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DOI: https://doi.org/10.17188/1205251

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