Materials Data on Nd3(P3Pd10)2 by Materials Project

doi:10.17188/1685425

Title: Materials Data on Nd3(P3Pd10)2 by Materials Project

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Abstract

Nd3(Pd10P3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded to sixteen Pd atoms to form distorted NdPd16 tetrahedra that share edges with six equivalent NdPd16 tetrahedra and faces with four equivalent NdP6Pd12 cuboctahedra. There are four shorter (2.92 Å) and twelve longer (3.37 Å) Nd–Pd bond lengths. In the second Nd site, Nd is bonded to twelve equivalent Pd and six equivalent P atoms to form distorted face-sharing NdP6Pd12 cuboctahedra. All Nd–Pd bond lengths are 3.04 Å. All Nd–P bond lengths are 3.24 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to one Nd, six equivalent Pd, and three equivalent P atoms. All Pd–Pd bond lengths are 3.08 Å. All Pd–P bond lengths are 2.52 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to three Nd, nine Pd, and two equivalent P atoms. There are one shorter (2.68 Å) and four longer (3.04 Å) Pd–Pd bond lengths. Both Pd–P bond lengths are 2.41 Å. P is bonded in a 9-coordinate geometry to one Nd and eight Pdmore » atoms.« less

Authors:: The Materials Project

Publication Date:: 2020-05-01

Other Number(s):: mp-1209966

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; Nd3(P3Pd10)2; Nd-P-Pd

OSTI Identifier:: 1685425

DOI:: https://doi.org/10.17188/1685425

Citation Formats


                    The Materials Project. Materials Data on Nd3(P3Pd10)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1685425.

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                    The Materials Project. Materials Data on Nd3(P3Pd10)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1685425

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                    The Materials Project. 2020.  
"Materials Data on Nd3(P3Pd10)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1685425.  https://www.osti.gov/servlets/purl/1685425. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1685425,

  title        = {Materials Data on Nd3(P3Pd10)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nd3(Pd10P3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded to sixteen Pd atoms to form distorted NdPd16 tetrahedra that share edges with six equivalent NdPd16 tetrahedra and faces with four equivalent NdP6Pd12 cuboctahedra. There are four shorter (2.92 Å) and twelve longer (3.37 Å) Nd–Pd bond lengths. In the second Nd site, Nd is bonded to twelve equivalent Pd and six equivalent P atoms to form distorted face-sharing NdP6Pd12 cuboctahedra. All Nd–Pd bond lengths are 3.04 Å. All Nd–P bond lengths are 3.24 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to one Nd, six equivalent Pd, and three equivalent P atoms. All Pd–Pd bond lengths are 3.08 Å. All Pd–P bond lengths are 2.52 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to three Nd, nine Pd, and two equivalent P atoms. There are one shorter (2.68 Å) and four longer (3.04 Å) Pd–Pd bond lengths. Both Pd–P bond lengths are 2.41 Å. P is bonded in a 9-coordinate geometry to one Nd and eight Pd atoms.},

  doi          = {10.17188/1685425},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1685425

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