Materials Data on BaCaRu2 by Materials Project

doi:10.17188/1279201

Title: Materials Data on BaCaRu2 by Materials Project

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Abstract

BaCaRu2 is Zintl Phase-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba is bonded in a 4-coordinate geometry to four equivalent Ca and ten Ru atoms. All Ba–Ca bond lengths are 3.06 Å. There are four shorter (3.06 Å) and six longer (3.53 Å) Ba–Ru bond lengths. Ca is bonded in a 4-coordinate geometry to four equivalent Ba and ten Ru atoms. There are four shorter (3.06 Å) and six longer (3.53 Å) Ca–Ru bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to six equivalent Ba and four equivalent Ca atoms to form distorted RuBa6Ca4 tetrahedra that share corners with six equivalent RuBa6Ca4 tetrahedra, edges with twelve equivalent RuBa4Ca6 tetrahedra, and faces with sixteen RuBa6Ca4 tetrahedra. In the second Ru site, Ru is bonded to four equivalent Ba and six equivalent Ca atoms to form distorted RuBa4Ca6 tetrahedra that share corners with six equivalent RuBa4Ca6 tetrahedra, edges with twelve equivalent RuBa6Ca4 tetrahedra, and faces with sixteen RuBa6Ca4 tetrahedra.

Authors:: The Materials Project

Publication Date:: Fri Jul 24 00:00:00 EDT 2020

Other Number(s):: mp-631512

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; BaCaRu2; Ba-Ca-Ru

OSTI Identifier:: 1279201

DOI:: https://doi.org/10.17188/1279201

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                    The Materials Project. Materials Data on BaCaRu2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1279201.

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                    The Materials Project. Materials Data on BaCaRu2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1279201

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                    The Materials Project. 2020.  
"Materials Data on BaCaRu2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1279201.  https://www.osti.gov/servlets/purl/1279201. Pub date:Fri Jul 24 00:00:00 EDT 2020

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@article{osti_1279201,

  title        = {Materials Data on BaCaRu2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaCaRu2 is Zintl Phase-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba is bonded in a 4-coordinate geometry to four equivalent Ca and ten Ru atoms. All Ba–Ca bond lengths are 3.06 Å. There are four shorter (3.06 Å) and six longer (3.53 Å) Ba–Ru bond lengths. Ca is bonded in a 4-coordinate geometry to four equivalent Ba and ten Ru atoms. There are four shorter (3.06 Å) and six longer (3.53 Å) Ca–Ru bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to six equivalent Ba and four equivalent Ca atoms to form distorted RuBa6Ca4 tetrahedra that share corners with six equivalent RuBa6Ca4 tetrahedra, edges with twelve equivalent RuBa4Ca6 tetrahedra, and faces with sixteen RuBa6Ca4 tetrahedra. In the second Ru site, Ru is bonded to four equivalent Ba and six equivalent Ca atoms to form distorted RuBa4Ca6 tetrahedra that share corners with six equivalent RuBa4Ca6 tetrahedra, edges with twelve equivalent RuBa6Ca4 tetrahedra, and faces with sixteen RuBa6Ca4 tetrahedra.},

  doi          = {10.17188/1279201},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 24 00:00:00 EDT 2020},

  month        = {Fri Jul 24 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1279201

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