Materials Data on BaCdBi2 by Materials Project

doi:10.17188/1204835

Title: Materials Data on BaCdBi2 by Materials Project

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Abstract

BaCdBi2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to eight Bi atoms. There are four shorter (3.64 Å) and four longer (3.71 Å) Ba–Bi bond lengths. In the second Ba site, Ba is bonded in a 12-coordinate geometry to eight Bi atoms. There are four shorter (3.64 Å) and four longer (3.71 Å) Ba–Bi bond lengths. In the third Ba site, Ba is bonded in a 12-coordinate geometry to eight Bi atoms. There are four shorter (3.64 Å) and four longer (3.71 Å) Ba–Bi bond lengths. Cd is bonded to four Bi atoms to form a mixture of distorted corner and edge-sharing CdBi4 tetrahedra. All Cd–Bi bond lengths are 3.08 Å. There are seven inequivalent Bi sites. In the first Bi site, Bi is bonded in a distorted body-centered cubic geometry to four equivalent Ba and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.37 Å. In the second Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Cd atoms. In the thirdmore »« less

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-30426

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; BaCdBi2; Ba-Bi-Cd

OSTI Identifier:: 1204835

DOI:: https://doi.org/10.17188/1204835

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                    The Materials Project. Materials Data on BaCdBi2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1204835.

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                    The Materials Project. Materials Data on BaCdBi2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1204835

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                    The Materials Project. 2020.  
"Materials Data on BaCdBi2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1204835.  https://www.osti.gov/servlets/purl/1204835. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1204835,

  title        = {Materials Data on BaCdBi2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaCdBi2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to eight Bi atoms. There are four shorter (3.64 Å) and four longer (3.71 Å) Ba–Bi bond lengths. In the second Ba site, Ba is bonded in a 12-coordinate geometry to eight Bi atoms. There are four shorter (3.64 Å) and four longer (3.71 Å) Ba–Bi bond lengths. In the third Ba site, Ba is bonded in a 12-coordinate geometry to eight Bi atoms. There are four shorter (3.64 Å) and four longer (3.71 Å) Ba–Bi bond lengths. Cd is bonded to four Bi atoms to form a mixture of distorted corner and edge-sharing CdBi4 tetrahedra. All Cd–Bi bond lengths are 3.08 Å. There are seven inequivalent Bi sites. In the first Bi site, Bi is bonded in a distorted body-centered cubic geometry to four equivalent Ba and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.37 Å. In the second Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Cd atoms. In the third Bi site, Bi is bonded in a distorted body-centered cubic geometry to four equivalent Ba and four equivalent Bi atoms. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Cd atoms. In the fifth Bi site, Bi is bonded in a distorted body-centered cubic geometry to four Ba and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.37 Å. In the sixth Bi site, Bi is bonded in a distorted body-centered cubic geometry to four Ba and four equivalent Bi atoms. In the seventh Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Cd atoms. All Bi–Cd bond lengths are 3.08 Å.},

  doi          = {10.17188/1204835},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1204835

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