Materials Data on BPd5 by Materials Project

doi:10.17188/1655778

Title: Materials Data on BPd5 by Materials Project

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Abstract

Pd5B crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a single-bond geometry to four equivalent Pd and one B atom. All Pd–Pd bond lengths are 2.74 Å. The Pd–B bond length is 1.99 Å. In the second Pd site, Pd is bonded in a square co-planar geometry to four equivalent B atoms. All Pd–B bond lengths are 2.21 Å. In the third Pd site, Pd is bonded in a distorted body-centered cubic geometry to eight Pd atoms. All Pd–Pd bond lengths are 2.74 Å. B is bonded to six Pd atoms to form a mixture of edge and corner-sharing BPd6 octahedra. The corner-sharing octahedral tilt angles are 0°.

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-1228665

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; BPd5; B-Pd

OSTI Identifier:: 1655778

DOI:: https://doi.org/10.17188/1655778

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                    The Materials Project. Materials Data on BPd5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1655778.

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                    The Materials Project. Materials Data on BPd5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1655778

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                    The Materials Project. 2020.  
"Materials Data on BPd5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1655778.  https://www.osti.gov/servlets/purl/1655778. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1655778,

  title        = {Materials Data on BPd5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pd5B crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a single-bond geometry to four equivalent Pd and one B atom. All Pd–Pd bond lengths are 2.74 Å. The Pd–B bond length is 1.99 Å. In the second Pd site, Pd is bonded in a square co-planar geometry to four equivalent B atoms. All Pd–B bond lengths are 2.21 Å. In the third Pd site, Pd is bonded in a distorted body-centered cubic geometry to eight Pd atoms. All Pd–Pd bond lengths are 2.74 Å. B is bonded to six Pd atoms to form a mixture of edge and corner-sharing BPd6 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1655778},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1655778

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