Materials Data on CuSnPd2 by Materials Project

doi:10.17188/1746733

Title: Materials Data on CuSnPd2 by Materials Project

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Abstract

Pd2CuSn is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Pd, four equivalent Cu, and four equivalent Sn atoms to form distorted PdCu4Sn4Pd4 cuboctahedra that share corners with twelve equivalent PdCu4Sn4Pd4 cuboctahedra, edges with eight equivalent PdSn4Pd8 cuboctahedra, edges with eight equivalent CuCu4Sn4Pd4 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, faces with four equivalent CuCu4Sn4Pd4 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, and faces with ten PdCu4Sn4Pd4 cuboctahedra. All Pd–Pd bond lengths are 2.94 Å. All Pd–Cu bond lengths are 2.70 Å. All Pd–Sn bond lengths are 2.83 Å. In the second Pd site, Pd is bonded to eight Pd and four equivalent Sn atoms to form distorted PdSn4Pd8 cuboctahedra that share corners with four equivalent PdSn4Pd8 cuboctahedra, corners with eight equivalent CuCu4Sn4Pd4 cuboctahedra, edges with eight equivalent PdCu4Sn4Pd4 cuboctahedra, edges with eight equivalent CuCu4Sn4Pd4 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, faces with two equivalent CuCu4Sn4Pd4 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, and faces with twelve PdCu4Sn4Pd4 cuboctahedra. All Pd–Pd bond lengths are 2.82 Å. All Pd–Sn bond lengths are 2.81 Å. Cu ismore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1207127

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; CuSnPd2; Cu-Pd-Sn

OSTI Identifier:: 1746733

DOI:: https://doi.org/10.17188/1746733

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                    The Materials Project. Materials Data on CuSnPd2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1746733.

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                    The Materials Project. Materials Data on CuSnPd2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1746733

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                    The Materials Project. 2020.  
"Materials Data on CuSnPd2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1746733.  https://www.osti.gov/servlets/purl/1746733. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1746733,

  title        = {Materials Data on CuSnPd2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pd2CuSn is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Pd, four equivalent Cu, and four equivalent Sn atoms to form distorted PdCu4Sn4Pd4 cuboctahedra that share corners with twelve equivalent PdCu4Sn4Pd4 cuboctahedra, edges with eight equivalent PdSn4Pd8 cuboctahedra, edges with eight equivalent CuCu4Sn4Pd4 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, faces with four equivalent CuCu4Sn4Pd4 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, and faces with ten PdCu4Sn4Pd4 cuboctahedra. All Pd–Pd bond lengths are 2.94 Å. All Pd–Cu bond lengths are 2.70 Å. All Pd–Sn bond lengths are 2.83 Å. In the second Pd site, Pd is bonded to eight Pd and four equivalent Sn atoms to form distorted PdSn4Pd8 cuboctahedra that share corners with four equivalent PdSn4Pd8 cuboctahedra, corners with eight equivalent CuCu4Sn4Pd4 cuboctahedra, edges with eight equivalent PdCu4Sn4Pd4 cuboctahedra, edges with eight equivalent CuCu4Sn4Pd4 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, faces with two equivalent CuCu4Sn4Pd4 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, and faces with twelve PdCu4Sn4Pd4 cuboctahedra. All Pd–Pd bond lengths are 2.82 Å. All Pd–Sn bond lengths are 2.81 Å. Cu is bonded to four equivalent Pd, four equivalent Cu, and four equivalent Sn atoms to form distorted CuCu4Sn4Pd4 cuboctahedra that share corners with four equivalent CuCu4Sn4Pd4 cuboctahedra, corners with eight equivalent PdSn4Pd8 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, edges with sixteen PdCu4Sn4Pd4 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, faces with six PdCu4Sn4Pd4 cuboctahedra, and faces with eight equivalent CuCu4Sn4Pd4 cuboctahedra. All Cu–Cu bond lengths are 2.82 Å. All Cu–Sn bond lengths are 2.83 Å. Sn is bonded to eight Pd and four equivalent Cu atoms to form SnCu4Pd8 cuboctahedra that share corners with twelve equivalent SnCu4Pd8 cuboctahedra, edges with eight equivalent CuCu4Sn4Pd4 cuboctahedra, edges with sixteen PdCu4Sn4Pd4 cuboctahedra, faces with four equivalent CuCu4Sn4Pd4 cuboctahedra, faces with six equivalent SnCu4Pd8 cuboctahedra, and faces with eight PdCu4Sn4Pd4 cuboctahedra.},

  doi          = {10.17188/1746733},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1746733

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Materials Data on CuSnPd2 by Materials Project

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Pd2CuSn crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pd is bonded to four equivalent Pd, four equivalent Cu, and four equivalent Sn atoms to form distorted PdCu4Sn4Pd4 cuboctahedra that share corners with twelve equivalent PdCu4Sn4Pd4 cuboctahedra, edges with eight equivalent PdCu4Sn4Pd4 cuboctahedra, edges with eight equivalent CuSn4Pd8 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, faces with four equivalent CuSn4Pd8 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, and faces with ten equivalent PdCu4Sn4Pd4 cuboctahedra. All Pd–Pd bond lengths are 2.83 Å. All Pd–Cu bond lengths are 2.80 Å. All Pd–Sn bond lengths are 2.80 Å. Cu ismore »« less
Materials Data on CuSnPd2 by Materials Project

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Pd2CuSn crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are five inequivalent Pd sites. In the first Pd site, Pd is bonded to eight Pd and four equivalent Sn atoms to form distorted PdSn4Pd8 cuboctahedra that share corners with four equivalent PdCu4Sn4Pd4 cuboctahedra, corners with eight CuSn4Pd8 cuboctahedra, edges with eight equivalent PdCu4Sn4Pd4 cuboctahedra, edges with eight equivalent CuCu2Sn4Pd6 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, faces with four CuSn4Pd8 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, and faces with ten PdSn4Pd8 cuboctahedra. There are four shorter (2.83 Å) and four longer (2.94 Å) Pd–Pd bondmore »« less
Materials Data on CuSnPd2 by Materials Project

Dataset The Materials Project

Pd2CuSn crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Pd, four equivalent Cu, and four Sn atoms to form distorted PdCu4Sn4Pd4 cuboctahedra that share corners with twelve equivalent PdCu4Sn4Pd4 cuboctahedra, edges with eight equivalent PdCu2Sn4Pd6 cuboctahedra, edges with eight equivalent CuCu2Sn4Pd6 cuboctahedra, edges with eight SnCu4Pd8 cuboctahedra, faces with four equivalent CuCu2Sn4Pd6 cuboctahedra, faces with four SnCu4Pd8 cuboctahedra, and faces with ten PdCu4Sn4Pd4 cuboctahedra. All Pd–Pd bond lengths are 2.88 Å. All Pd–Cu bond lengths are 2.76 Å. There aremore »« less
Materials Data on CuSnPd2 by Materials Project

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Pd2CuSn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Pd2CuSn ribbons oriented in the (1, 0, 0) direction. Pd is bonded in a linear geometry to one Cu and one Sn atom. The Pd–Cu bond length is 2.47 Å. The Pd–Sn bond length is 2.43 Å. Cu is bonded in a linear geometry to two equivalent Pd atoms. Sn is bonded in a linear geometry to two equivalent Pd atoms.
Materials Data on CuSnPd2 by Materials Project

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Pd2CuSn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pd is bonded in a body-centered cubic geometry to four equivalent Cu and four equivalent Sn atoms. All Pd–Cu bond lengths are 2.74 Å. All Pd–Sn bond lengths are 2.74 Å. Cu is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. Sn is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.

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