Materials Data on Na2H2Pd by Materials Project

doi:10.17188/1199827

Title: Materials Data on Na2H2Pd by Materials Project

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Abstract

Na2PdH2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na is bonded to four equivalent Pd and five equivalent H atoms to form distorted NaH5Pd4 square pyramids that share corners with eight equivalent HNa5Pd octahedra, corners with four equivalent NaH5Pd4 square pyramids, edges with twelve equivalent NaH5Pd4 square pyramids, and faces with five equivalent NaH5Pd4 square pyramids. The corner-sharing octahedra tilt angles range from 58–122°. All Na–Pd bond lengths are 3.00 Å. There are one shorter (2.42 Å) and four longer (2.55 Å) Na–H bond lengths. Pd is bonded in a distorted linear geometry to eight equivalent Na and two equivalent H atoms. Both Pd–H bond lengths are 1.70 Å. H is bonded to five equivalent Na and one Pd atom to form HNa5Pd octahedra that share corners with five equivalent HNa5Pd octahedra, corners with eight equivalent NaH5Pd4 square pyramids, and edges with eight equivalent HNa5Pd octahedra. The corner-sharing octahedra tilt angles range from 0–5°.

Authors:: The Materials Project

Publication Date:: Tue Jun 04 00:00:00 EDT 2019

Other Number(s):: mp-23954

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; Na2H2Pd; H-Na-Pd

OSTI Identifier:: 1199827

DOI:: https://doi.org/10.17188/1199827

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                    The Materials Project. Materials Data on Na2H2Pd by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1199827.

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                    The Materials Project. Materials Data on Na2H2Pd by Materials Project.  United States.  doi:https://doi.org/10.17188/1199827

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                    The Materials Project. 2019.  
"Materials Data on Na2H2Pd by Materials Project".  United States.  doi:https://doi.org/10.17188/1199827.  https://www.osti.gov/servlets/purl/1199827. Pub date:Tue Jun 04 00:00:00 EDT 2019

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@article{osti_1199827,

  title        = {Materials Data on Na2H2Pd by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na2PdH2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na is bonded to four equivalent Pd and five equivalent H atoms to form distorted NaH5Pd4 square pyramids that share corners with eight equivalent HNa5Pd octahedra, corners with four equivalent NaH5Pd4 square pyramids, edges with twelve equivalent NaH5Pd4 square pyramids, and faces with five equivalent NaH5Pd4 square pyramids. The corner-sharing octahedra tilt angles range from 58–122°. All Na–Pd bond lengths are 3.00 Å. There are one shorter (2.42 Å) and four longer (2.55 Å) Na–H bond lengths. Pd is bonded in a distorted linear geometry to eight equivalent Na and two equivalent H atoms. Both Pd–H bond lengths are 1.70 Å. H is bonded to five equivalent Na and one Pd atom to form HNa5Pd octahedra that share corners with five equivalent HNa5Pd octahedra, corners with eight equivalent NaH5Pd4 square pyramids, and edges with eight equivalent HNa5Pd octahedra. The corner-sharing octahedra tilt angles range from 0–5°.},

  doi          = {10.17188/1199827},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jun 04 00:00:00 EDT 2019},

  month        = {Tue Jun 04 00:00:00 EDT 2019}

}

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DOI: https://doi.org/10.17188/1199827

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