Materials Data on MgCd2 by Materials Project

doi:10.17188/1313976

Title: Materials Data on MgCd2 by Materials Project

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Abstract

MgCd2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Cd atoms to form MgMg3Cd9 cuboctahedra that share corners with nine equivalent MgMg3Cd9 cuboctahedra, corners with nine equivalent CdMg6Cd6 cuboctahedra, edges with six equivalent MgMg3Cd9 cuboctahedra, edges with twelve equivalent CdMg4Cd8 cuboctahedra, faces with five equivalent MgMg3Cd9 cuboctahedra, and faces with fifteen CdMg4Cd8 cuboctahedra. All Mg–Mg bond lengths are 3.14 Å. There are three shorter (3.14 Å) and six longer (3.16 Å) Mg–Cd bond lengths. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to four equivalent Mg and eight Cd atoms to form CdMg4Cd8 cuboctahedra that share corners with eighteen equivalent CdMg4Cd8 cuboctahedra, edges with eight equivalent MgMg3Cd9 cuboctahedra, edges with ten CdMg4Cd8 cuboctahedra, faces with eight equivalent MgMg3Cd9 cuboctahedra, and faces with twelve CdMg4Cd8 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.13–3.16 Å. In the second Cd site, Cd is bonded to six equivalent Mg and six equivalent Cd atoms to form distorted CdMg6Cd6 cuboctahedra that share corners with eighteen equivalent MgMg3Cd9 cuboctahedra, edges with eighteen CdMg4Cd8 cuboctahedra, faces with six equivalent MgMg3Cd9 cuboctahedra, and faces with fourteenmore » CdMg4Cd8 cuboctahedra.« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-972954

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; MgCd2; Cd-Mg

OSTI Identifier:: 1313976

DOI:: https://doi.org/10.17188/1313976

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                    The Materials Project. Materials Data on MgCd2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1313976.

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                    The Materials Project. Materials Data on MgCd2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1313976

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                    The Materials Project. 2020.  
"Materials Data on MgCd2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1313976.  https://www.osti.gov/servlets/purl/1313976. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1313976,

  title        = {Materials Data on MgCd2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgCd2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Cd atoms to form MgMg3Cd9 cuboctahedra that share corners with nine equivalent MgMg3Cd9 cuboctahedra, corners with nine equivalent CdMg6Cd6 cuboctahedra, edges with six equivalent MgMg3Cd9 cuboctahedra, edges with twelve equivalent CdMg4Cd8 cuboctahedra, faces with five equivalent MgMg3Cd9 cuboctahedra, and faces with fifteen CdMg4Cd8 cuboctahedra. All Mg–Mg bond lengths are 3.14 Å. There are three shorter (3.14 Å) and six longer (3.16 Å) Mg–Cd bond lengths. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to four equivalent Mg and eight Cd atoms to form CdMg4Cd8 cuboctahedra that share corners with eighteen equivalent CdMg4Cd8 cuboctahedra, edges with eight equivalent MgMg3Cd9 cuboctahedra, edges with ten CdMg4Cd8 cuboctahedra, faces with eight equivalent MgMg3Cd9 cuboctahedra, and faces with twelve CdMg4Cd8 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.13–3.16 Å. In the second Cd site, Cd is bonded to six equivalent Mg and six equivalent Cd atoms to form distorted CdMg6Cd6 cuboctahedra that share corners with eighteen equivalent MgMg3Cd9 cuboctahedra, edges with eighteen CdMg4Cd8 cuboctahedra, faces with six equivalent MgMg3Cd9 cuboctahedra, and faces with fourteen CdMg4Cd8 cuboctahedra.},

  doi          = {10.17188/1313976},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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Materials Data on MgCd2 by Materials Project

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