Materials Data on SmGa3Cu by Materials Project

doi:10.17188/1747826

Title: Materials Data on SmGa3Cu by Materials Project

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Abstract

SmCuGa3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to four equivalent Cu and twelve Ga atoms. All Sm–Cu bond lengths are 3.38 Å. There are eight shorter (3.19 Å) and four longer (3.38 Å) Sm–Ga bond lengths. Cu is bonded to four equivalent Sm and eight Ga atoms to form distorted CuSm4Ga8 cuboctahedra that share corners with four equivalent GaSm4Ga4Cu4 cuboctahedra, corners with twelve equivalent CuSm4Ga8 cuboctahedra, edges with two equivalent GaSm4Ga4Cu4 cuboctahedra, faces with four equivalent CuSm4Ga8 cuboctahedra, and faces with four equivalent GaSm4Ga4Cu4 cuboctahedra. There are four shorter (2.52 Å) and four longer (2.94 Å) Cu–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Sm, two equivalent Cu, and three Ga atoms. There are one shorter (2.47 Å) and two longer (2.52 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Sm, four equivalent Cu, and four equivalent Ga atoms to form GaSm4Ga4Cu4 cuboctahedra that share corners with four equivalent CuSm4Ga8 cuboctahedra, corners with twelve equivalent GaSm4Ga4Cu4 cuboctahedra, edges with two equivalent CuSm4Ga8 cuboctahedra, faces withmore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1219014

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; SmGa3Cu; Cu-Ga-Sm

OSTI Identifier:: 1747826

DOI:: https://doi.org/10.17188/1747826

Citation Formats


                    The Materials Project. Materials Data on SmGa3Cu by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1747826.

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                    The Materials Project. Materials Data on SmGa3Cu by Materials Project.  United States.  doi:https://doi.org/10.17188/1747826

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                    The Materials Project. 2020.  
"Materials Data on SmGa3Cu by Materials Project".  United States.  doi:https://doi.org/10.17188/1747826.  https://www.osti.gov/servlets/purl/1747826. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1747826,

  title        = {Materials Data on SmGa3Cu by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SmCuGa3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to four equivalent Cu and twelve Ga atoms. All Sm–Cu bond lengths are 3.38 Å. There are eight shorter (3.19 Å) and four longer (3.38 Å) Sm–Ga bond lengths. Cu is bonded to four equivalent Sm and eight Ga atoms to form distorted CuSm4Ga8 cuboctahedra that share corners with four equivalent GaSm4Ga4Cu4 cuboctahedra, corners with twelve equivalent CuSm4Ga8 cuboctahedra, edges with two equivalent GaSm4Ga4Cu4 cuboctahedra, faces with four equivalent CuSm4Ga8 cuboctahedra, and faces with four equivalent GaSm4Ga4Cu4 cuboctahedra. There are four shorter (2.52 Å) and four longer (2.94 Å) Cu–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Sm, two equivalent Cu, and three Ga atoms. There are one shorter (2.47 Å) and two longer (2.52 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Sm, four equivalent Cu, and four equivalent Ga atoms to form GaSm4Ga4Cu4 cuboctahedra that share corners with four equivalent CuSm4Ga8 cuboctahedra, corners with twelve equivalent GaSm4Ga4Cu4 cuboctahedra, edges with two equivalent CuSm4Ga8 cuboctahedra, faces with four equivalent CuSm4Ga8 cuboctahedra, and faces with four equivalent GaSm4Ga4Cu4 cuboctahedra.},

  doi          = {10.17188/1747826},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1747826

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