Materials Data on Ca3Nd by Materials Project

doi:10.17188/1739059

Title: Materials Data on Ca3Nd by Materials Project

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Abstract

Ca3Nd is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Nd atoms. All Ca–Ca bond lengths are 3.70 Å. All Ca–Nd bond lengths are 3.70 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight equivalent Ca and six equivalent Nd atoms. All Ca–Nd bond lengths are 4.27 Å. Nd is bonded in a distorted body-centered cubic geometry to fourteen Ca atoms.

Publication Date:: 2020-05-03

Other Number(s):: mp-1183491

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; Ca-Nd; Ca3Nd; crystal structure

OSTI Identifier:: 1739059

DOI:: https://doi.org/10.17188/1739059

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                    Materials Data on Ca3Nd by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1739059.

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                    Materials Data on Ca3Nd by Materials Project.  United States.  doi:https://doi.org/10.17188/1739059

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                    2020.  
"Materials Data on Ca3Nd by Materials Project".  United States.  doi:https://doi.org/10.17188/1739059.  https://www.osti.gov/servlets/purl/1739059. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1739059,

  title        = {Materials Data on Ca3Nd by Materials Project},

  
  abstractNote = {Ca3Nd is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Nd atoms. All Ca–Ca bond lengths are 3.70 Å. All Ca–Nd bond lengths are 3.70 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight equivalent Ca and six equivalent Nd atoms. All Ca–Nd bond lengths are 4.27 Å. Nd is bonded in a distorted body-centered cubic geometry to fourteen Ca atoms.},

  doi          = {10.17188/1739059},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1739059

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