Materials Data on Mg2Cd by Materials Project

doi:10.17188/1709144

Title: Materials Data on Mg2Cd by Materials Project

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Abstract

Mg2Cd crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to nine Mg and three equivalent Cd atoms to form distorted MgMg9Cd3 cuboctahedra that share corners with six equivalent CdMg3Cd9 cuboctahedra, corners with twelve MgMg9Cd3 cuboctahedra, edges with six equivalent CdMg3Cd9 cuboctahedra, edges with twelve MgMg9Cd3 cuboctahedra, faces with seven equivalent CdMg3Cd9 cuboctahedra, and faces with thirteen MgMg9Cd3 cuboctahedra. There are six shorter (3.13 Å) and three longer (3.23 Å) Mg–Mg bond lengths. All Mg–Cd bond lengths are 3.18 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent CdMg3Cd9 cuboctahedra, corners with twelve MgMg9Cd3 cuboctahedra, edges with eighteen MgMg9Cd3 cuboctahedra, a faceface with one CdMg3Cd9 cuboctahedra, and faces with nineteen MgMg9Cd3 cuboctahedra. There are six shorter (3.13 Å) and three longer (3.22 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent CdMg3Cd9 cuboctahedra, corners with twelve MgMg9Cd3 cuboctahedra, edges with eighteen MgMg9Cd3 cuboctahedra, a faceface with one CdMg3Cd9 cuboctahedra, and faces with nineteenmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1039309

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; Mg2Cd; Cd-Mg

OSTI Identifier:: 1709144

DOI:: https://doi.org/10.17188/1709144

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                    The Materials Project. Materials Data on Mg2Cd by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1709144.

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                    The Materials Project. Materials Data on Mg2Cd by Materials Project.  United States.  doi:https://doi.org/10.17188/1709144

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                    The Materials Project. 2020.  
"Materials Data on Mg2Cd by Materials Project".  United States.  doi:https://doi.org/10.17188/1709144.  https://www.osti.gov/servlets/purl/1709144. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1709144,

  title        = {Materials Data on Mg2Cd by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mg2Cd crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to nine Mg and three equivalent Cd atoms to form distorted MgMg9Cd3 cuboctahedra that share corners with six equivalent CdMg3Cd9 cuboctahedra, corners with twelve MgMg9Cd3 cuboctahedra, edges with six equivalent CdMg3Cd9 cuboctahedra, edges with twelve MgMg9Cd3 cuboctahedra, faces with seven equivalent CdMg3Cd9 cuboctahedra, and faces with thirteen MgMg9Cd3 cuboctahedra. There are six shorter (3.13 Å) and three longer (3.23 Å) Mg–Mg bond lengths. All Mg–Cd bond lengths are 3.18 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent CdMg3Cd9 cuboctahedra, corners with twelve MgMg9Cd3 cuboctahedra, edges with eighteen MgMg9Cd3 cuboctahedra, a faceface with one CdMg3Cd9 cuboctahedra, and faces with nineteen MgMg9Cd3 cuboctahedra. There are six shorter (3.13 Å) and three longer (3.22 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent CdMg3Cd9 cuboctahedra, corners with twelve MgMg9Cd3 cuboctahedra, edges with eighteen MgMg9Cd3 cuboctahedra, a faceface with one CdMg3Cd9 cuboctahedra, and faces with nineteen MgMg9Cd3 cuboctahedra. There are six shorter (3.13 Å) and three longer (3.23 Å) Mg–Mg bond lengths. Cd is bonded to three equivalent Mg and nine equivalent Cd atoms to form distorted CdMg3Cd9 cuboctahedra that share corners with six equivalent CdMg3Cd9 cuboctahedra, corners with twelve MgMg9Cd3 cuboctahedra, edges with six equivalent MgMg9Cd3 cuboctahedra, edges with twelve equivalent CdMg3Cd9 cuboctahedra, faces with eight MgMg9Cd3 cuboctahedra, and faces with twelve equivalent CdMg3Cd9 cuboctahedra. There are six shorter (3.13 Å) and three longer (3.25 Å) Cd–Cd bond lengths.},

  doi          = {10.17188/1709144},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1709144

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