Materials Data on Ti3Pd5 by Materials Project

doi:10.17188/1748606

Title: Materials Data on Ti3Pd5 by Materials Project

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Abstract

Pd5Ti3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted linear geometry to two equivalent Pd atoms. Both Ti–Pd bond lengths are 2.83 Å. In the second Ti site, Ti is bonded in a 5-coordinate geometry to five Pd atoms. There are four shorter (2.64 Å) and one longer (2.70 Å) Ti–Pd bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to ten Pd atoms. There are eight shorter (2.77 Å) and two longer (2.97 Å) Pd–Pd bond lengths. In the second Pd site, Pd is bonded in a 10-coordinate geometry to five Ti and one Pd atom. In the third Pd site, Pd is bonded in a distorted single-bond geometry to one Ti and four equivalent Pd atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1080070

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; Ti3Pd5; Pd-Ti

OSTI Identifier:: 1748606

DOI:: https://doi.org/10.17188/1748606

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                    The Materials Project. Materials Data on Ti3Pd5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1748606.

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                    The Materials Project. Materials Data on Ti3Pd5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1748606

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                    The Materials Project. 2020.  
"Materials Data on Ti3Pd5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1748606.  https://www.osti.gov/servlets/purl/1748606. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1748606,

  title        = {Materials Data on Ti3Pd5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pd5Ti3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted linear geometry to two equivalent Pd atoms. Both Ti–Pd bond lengths are 2.83 Å. In the second Ti site, Ti is bonded in a 5-coordinate geometry to five Pd atoms. There are four shorter (2.64 Å) and one longer (2.70 Å) Ti–Pd bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to ten Pd atoms. There are eight shorter (2.77 Å) and two longer (2.97 Å) Pd–Pd bond lengths. In the second Pd site, Pd is bonded in a 10-coordinate geometry to five Ti and one Pd atom. In the third Pd site, Pd is bonded in a distorted single-bond geometry to one Ti and four equivalent Pd atoms.},

  doi          = {10.17188/1748606},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1748606

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