Materials Data on CaNd3 by Materials Project

doi:10.17188/1316526

Title: Materials Data on CaNd3 by Materials Project

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Abstract

CaNd3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded to twelve Nd atoms to form CaNd12 cuboctahedra that share corners with six equivalent CaNd12 cuboctahedra, corners with twelve NdCa4Nd8 cuboctahedra, edges with eighteen NdCa4Nd8 cuboctahedra, faces with eight equivalent CaNd12 cuboctahedra, and faces with twelve NdCa4Nd8 cuboctahedra. There are six shorter (3.72 Å) and six longer (3.74 Å) Ca–Nd bond lengths. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded to four equivalent Ca and eight Nd atoms to form NdCa4Nd8 cuboctahedra that share corners with four equivalent CaNd12 cuboctahedra, corners with fourteen NdCa4Nd8 cuboctahedra, edges with six equivalent CaNd12 cuboctahedra, edges with twelve NdCa4Nd8 cuboctahedra, faces with four equivalent CaNd12 cuboctahedra, and faces with sixteen NdCa4Nd8 cuboctahedra. There are six shorter (3.68 Å) and two longer (3.80 Å) Nd–Nd bond lengths. In the second Nd site, Nd is bonded to four equivalent Ca and eight equivalent Nd atoms to form NdCa4Nd8 cuboctahedra that share corners with four equivalent CaNd12 cuboctahedra, corners with fourteen NdCa4Nd8 cuboctahedra, edges with six equivalent CaNd12 cuboctahedra, edges with twelve equivalent NdCa4Nd8 cuboctahedra, faces with four equivalent CaNd12 cuboctahedra,more »« less

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mp-983582

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; CaNd3; Ca-Nd

OSTI Identifier:: 1316526

DOI:: https://doi.org/10.17188/1316526

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                    The Materials Project. Materials Data on CaNd3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1316526.

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                    The Materials Project. Materials Data on CaNd3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1316526

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                    The Materials Project. 2020.  
"Materials Data on CaNd3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1316526.  https://www.osti.gov/servlets/purl/1316526. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1316526,

  title        = {Materials Data on CaNd3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaNd3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded to twelve Nd atoms to form CaNd12 cuboctahedra that share corners with six equivalent CaNd12 cuboctahedra, corners with twelve NdCa4Nd8 cuboctahedra, edges with eighteen NdCa4Nd8 cuboctahedra, faces with eight equivalent CaNd12 cuboctahedra, and faces with twelve NdCa4Nd8 cuboctahedra. There are six shorter (3.72 Å) and six longer (3.74 Å) Ca–Nd bond lengths. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded to four equivalent Ca and eight Nd atoms to form NdCa4Nd8 cuboctahedra that share corners with four equivalent CaNd12 cuboctahedra, corners with fourteen NdCa4Nd8 cuboctahedra, edges with six equivalent CaNd12 cuboctahedra, edges with twelve NdCa4Nd8 cuboctahedra, faces with four equivalent CaNd12 cuboctahedra, and faces with sixteen NdCa4Nd8 cuboctahedra. There are six shorter (3.68 Å) and two longer (3.80 Å) Nd–Nd bond lengths. In the second Nd site, Nd is bonded to four equivalent Ca and eight equivalent Nd atoms to form NdCa4Nd8 cuboctahedra that share corners with four equivalent CaNd12 cuboctahedra, corners with fourteen NdCa4Nd8 cuboctahedra, edges with six equivalent CaNd12 cuboctahedra, edges with twelve equivalent NdCa4Nd8 cuboctahedra, faces with four equivalent CaNd12 cuboctahedra, and faces with sixteen NdCa4Nd8 cuboctahedra.},

  doi          = {10.17188/1316526},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1316526

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