Materials Data on NaCaH6Ir by Materials Project

doi:10.17188/1753279

Title: Materials Data on NaCaH6Ir by Materials Project

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Abstract

NaCaIrH6 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent H1- atoms to form NaH12 cuboctahedra that share corners with twelve equivalent NaH12 cuboctahedra, faces with six equivalent CaH12 cuboctahedra, and faces with four equivalent IrH6 octahedra. All Na–H bond lengths are 2.56 Å. Ca2+ is bonded to twelve equivalent H1- atoms to form CaH12 cuboctahedra that share corners with twelve equivalent CaH12 cuboctahedra, faces with six equivalent NaH12 cuboctahedra, and faces with four equivalent IrH6 octahedra. All Ca–H bond lengths are 2.56 Å. Ir3+ is bonded to six equivalent H1- atoms to form IrH6 octahedra that share faces with four equivalent NaH12 cuboctahedra and faces with four equivalent CaH12 cuboctahedra. All Ir–H bond lengths are 1.68 Å. H1- is bonded to two equivalent Na1+, two equivalent Ca2+, and one Ir3+ atom to form a mixture of edge, corner, and face-sharing HNa2Ca2Ir square pyramids.

Authors:: The Materials Project

Publication Date:: 2020-05-09

Other Number(s):: mp-1180133

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; NaCaH6Ir; Ca-H-Ir-Na

OSTI Identifier:: 1753279

DOI:: https://doi.org/10.17188/1753279

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                    The Materials Project. Materials Data on NaCaH6Ir by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1753279.

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                    The Materials Project. Materials Data on NaCaH6Ir by Materials Project.  United States.  doi:https://doi.org/10.17188/1753279

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                    The Materials Project. 2020.  
"Materials Data on NaCaH6Ir by Materials Project".  United States.  doi:https://doi.org/10.17188/1753279.  https://www.osti.gov/servlets/purl/1753279. Pub date:Sat May 09 00:00:00 EDT 2020

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@article{osti_1753279,

  title        = {Materials Data on NaCaH6Ir by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaCaIrH6 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent H1- atoms to form NaH12 cuboctahedra that share corners with twelve equivalent NaH12 cuboctahedra, faces with six equivalent CaH12 cuboctahedra, and faces with four equivalent IrH6 octahedra. All Na–H bond lengths are 2.56 Å. Ca2+ is bonded to twelve equivalent H1- atoms to form CaH12 cuboctahedra that share corners with twelve equivalent CaH12 cuboctahedra, faces with six equivalent NaH12 cuboctahedra, and faces with four equivalent IrH6 octahedra. All Ca–H bond lengths are 2.56 Å. Ir3+ is bonded to six equivalent H1- atoms to form IrH6 octahedra that share faces with four equivalent NaH12 cuboctahedra and faces with four equivalent CaH12 cuboctahedra. All Ir–H bond lengths are 1.68 Å. H1- is bonded to two equivalent Na1+, two equivalent Ca2+, and one Ir3+ atom to form a mixture of edge, corner, and face-sharing HNa2Ca2Ir square pyramids.},

  doi          = {10.17188/1753279},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1753279

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