Materials Data on NdGaCo4 by Materials Project

doi:10.17188/1716844

Title: Materials Data on NdGaCo4 by Materials Project

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Abstract

NdCo4Ga crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to fifteen Co and three equivalent Ga atoms. There are three shorter (2.97 Å) and twelve longer (3.22 Å) Nd–Co bond lengths. All Nd–Ga bond lengths are 2.97 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Nd, six equivalent Co, and three equivalent Ga atoms to form distorted CoNd3Ga3Co6 cuboctahedra that share corners with nine equivalent GaNd3Co9 cuboctahedra, corners with twelve equivalent CoNd4Ga2Co6 cuboctahedra, edges with six equivalent CoNd3Ga3Co6 cuboctahedra, faces with three equivalent GaNd3Co9 cuboctahedra, and faces with twenty CoNd3Ga3Co6 cuboctahedra. All Co–Co bond lengths are 2.42 Å. All Co–Ga bond lengths are 2.97 Å. In the second Co site, Co is bonded to four equivalent Nd, six Co, and two equivalent Ga atoms to form CoNd4Ga2Co6 cuboctahedra that share corners with four equivalent GaNd3Co9 cuboctahedra, corners with twenty CoNd3Ga3Co6 cuboctahedra, edges with ten equivalent CoNd4Ga2Co6 cuboctahedra, faces with six equivalent GaNd3Co9 cuboctahedra, and faces with sixteen CoNd3Ga3Co6 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.64 Å) Co–Co bond lengths. Both Co–Ga bond lengths are 2.47 Å.more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1220210

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; NdGaCo4; Co-Ga-Nd

OSTI Identifier:: 1716844

DOI:: https://doi.org/10.17188/1716844

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                    The Materials Project. Materials Data on NdGaCo4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1716844.

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                    The Materials Project. Materials Data on NdGaCo4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1716844

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                    The Materials Project. 2020.  
"Materials Data on NdGaCo4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1716844.  https://www.osti.gov/servlets/purl/1716844. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1716844,

  title        = {Materials Data on NdGaCo4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NdCo4Ga crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to fifteen Co and three equivalent Ga atoms. There are three shorter (2.97 Å) and twelve longer (3.22 Å) Nd–Co bond lengths. All Nd–Ga bond lengths are 2.97 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Nd, six equivalent Co, and three equivalent Ga atoms to form distorted CoNd3Ga3Co6 cuboctahedra that share corners with nine equivalent GaNd3Co9 cuboctahedra, corners with twelve equivalent CoNd4Ga2Co6 cuboctahedra, edges with six equivalent CoNd3Ga3Co6 cuboctahedra, faces with three equivalent GaNd3Co9 cuboctahedra, and faces with twenty CoNd3Ga3Co6 cuboctahedra. All Co–Co bond lengths are 2.42 Å. All Co–Ga bond lengths are 2.97 Å. In the second Co site, Co is bonded to four equivalent Nd, six Co, and two equivalent Ga atoms to form CoNd4Ga2Co6 cuboctahedra that share corners with four equivalent GaNd3Co9 cuboctahedra, corners with twenty CoNd3Ga3Co6 cuboctahedra, edges with ten equivalent CoNd4Ga2Co6 cuboctahedra, faces with six equivalent GaNd3Co9 cuboctahedra, and faces with sixteen CoNd3Ga3Co6 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.64 Å) Co–Co bond lengths. Both Co–Ga bond lengths are 2.47 Å. Ga is bonded to three equivalent Nd and nine Co atoms to form distorted GaNd3Co9 cuboctahedra that share corners with twenty-one CoNd3Ga3Co6 cuboctahedra, edges with six equivalent GaNd3Co9 cuboctahedra, faces with two equivalent GaNd3Co9 cuboctahedra, and faces with twenty-one CoNd3Ga3Co6 cuboctahedra.},

  doi          = {10.17188/1716844},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1716844

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