Materials Data on Ba2YCu3S7 by Materials Project

doi:10.17188/1663486

Title: Materials Data on Ba2YCu3S7 by Materials Project

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Abstract

Ba2YCu3S7 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Ba–S bond distances ranging from 3.27–3.55 Å. Y3+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are four shorter (2.85 Å) and four longer (2.89 Å) Y–S bond lengths. There are two inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four S2- atoms. There are two shorter (2.21 Å) and two longer (2.36 Å) Cu–S bond lengths. In the second Cu+2.33+ site, Cu+2.33+ is bonded to five S2- atoms to form corner-sharing CuS5 trigonal bipyramids. There are a spread of Cu–S bond distances ranging from 2.29–2.49 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.33+ atoms. In the second S2- site, S2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the third S2- site, S2-more »« less

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mp-1096848

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; Ba2YCu3S7; Ba-Cu-S-Y

OSTI Identifier:: 1663486

DOI:: https://doi.org/10.17188/1663486

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                    The Materials Project. Materials Data on Ba2YCu3S7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1663486.

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                    The Materials Project. Materials Data on Ba2YCu3S7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1663486

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                    The Materials Project. 2020.  
"Materials Data on Ba2YCu3S7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1663486.  https://www.osti.gov/servlets/purl/1663486. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1663486,

  title        = {Materials Data on Ba2YCu3S7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2YCu3S7 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Ba–S bond distances ranging from 3.27–3.55 Å. Y3+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are four shorter (2.85 Å) and four longer (2.89 Å) Y–S bond lengths. There are two inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four S2- atoms. There are two shorter (2.21 Å) and two longer (2.36 Å) Cu–S bond lengths. In the second Cu+2.33+ site, Cu+2.33+ is bonded to five S2- atoms to form corner-sharing CuS5 trigonal bipyramids. There are a spread of Cu–S bond distances ranging from 2.29–2.49 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.33+ atoms. In the second S2- site, S2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the third S2- site, S2- is bonded to four equivalent Ba2+ and two equivalent Cu+2.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.33+ atoms.},

  doi          = {10.17188/1663486},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1663486

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