Materials Data on Ba2Y by Materials Project

doi:10.17188/1656040

Title: Materials Data on Ba2Y by Materials Project

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Abstract

YBa2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to five Ba and four equivalent Y atoms. There are one shorter (4.13 Å) and four longer (4.36 Å) Ba–Ba bond lengths. All Ba–Y bond lengths are 3.98 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to four equivalent Ba and four equivalent Y atoms. All Ba–Ba bond lengths are 4.51 Å. All Ba–Y bond lengths are 3.94 Å. In the third Ba site, Ba is bonded in a body-centered cubic geometry to eight Y atoms. There are four shorter (3.75 Å) and four longer (3.76 Å) Ba–Y bond lengths. In the fourth Ba site, Ba is bonded in a 9-coordinate geometry to nine Ba atoms. All Ba–Ba bond lengths are 4.36 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded in a body-centered cubic geometry to eight Ba atoms. In the second Y site, Y is bonded in a body-centered cubic geometry to eight Ba atoms.

Publication Date:: Sun Jan 13 04:00:00 UTC 2019

Other Number(s):: mp-1228459

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Ba-Y; Ba2Y; crystal structure

OSTI Identifier:: 1656040

DOI:: https://doi.org/10.17188/1656040

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                    Materials Data on Ba2Y by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1656040.

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                    Materials Data on Ba2Y by Materials Project.  United States.  doi:https://doi.org/10.17188/1656040

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                    2019.  
"Materials Data on Ba2Y by Materials Project".  United States.  doi:https://doi.org/10.17188/1656040.  https://www.osti.gov/servlets/purl/1656040. Pub date:Sun Jan 13 04:00:00 UTC 2019

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@article{osti_1656040,

  title        = {Materials Data on Ba2Y by Materials Project},

  
  abstractNote = {YBa2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to five Ba and four equivalent Y atoms. There are one shorter (4.13 Å) and four longer (4.36 Å) Ba–Ba bond lengths. All Ba–Y bond lengths are 3.98 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to four equivalent Ba and four equivalent Y atoms. All Ba–Ba bond lengths are 4.51 Å. All Ba–Y bond lengths are 3.94 Å. In the third Ba site, Ba is bonded in a body-centered cubic geometry to eight Y atoms. There are four shorter (3.75 Å) and four longer (3.76 Å) Ba–Y bond lengths. In the fourth Ba site, Ba is bonded in a 9-coordinate geometry to nine Ba atoms. All Ba–Ba bond lengths are 4.36 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded in a body-centered cubic geometry to eight Ba atoms. In the second Y site, Y is bonded in a body-centered cubic geometry to eight Ba atoms.},

  doi          = {10.17188/1656040},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun Jan 13 04:00:00 UTC 2019},

  month        = {Sun Jan 13 04:00:00 UTC 2019}

}

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DOI: https://doi.org/10.17188/1656040

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