Materials Data on MgCd2 by Materials Project

doi:10.17188/1688992

Title: Materials Data on MgCd2 by Materials Project

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Abstract

MgCd2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six Cd atoms to form distorted MgMg6Cd6 cuboctahedra that share corners with six equivalent MgMg6Cd6 cuboctahedra, corners with twelve CdMg4Cd8 cuboctahedra, edges with four equivalent MgMg6Cd6 cuboctahedra, edges with fourteen CdMg4Cd8 cuboctahedra, faces with eight equivalent MgMg6Cd6 cuboctahedra, and faces with twelve CdMg4Cd8 cuboctahedra. There are four shorter (3.19 Å) and two longer (3.22 Å) Mg–Mg bond lengths. There are a spread of Mg–Cd bond distances ranging from 3.08–3.11 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to four equivalent Mg and eight Cd atoms to form distorted CdMg4Cd8 cuboctahedra that share corners with six equivalent MgMg6Cd6 cuboctahedra, corners with twelve CdMg4Cd8 cuboctahedra, edges with three equivalent MgMg6Cd6 cuboctahedra, edges with fifteen CdMg4Cd8 cuboctahedra, faces with eight equivalent MgMg6Cd6 cuboctahedra, and faces with twelve CdMg4Cd8 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.17–3.22 Å. In the second Cd site, Cd is bonded to two equivalent Mg and ten Cd atoms to form distorted CdMg2Cd10 cuboctahedra that share corners with six equivalent MgMg6Cd6 cuboctahedra, corners with twelve CdMg4Cd8 cuboctahedra, edgesmore »« less

Publication Date:: 2020-05-03

Other Number(s):: mp-1038882

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Cd-Mg; MgCd2; crystal structure

OSTI Identifier:: 1688992

DOI:: https://doi.org/10.17188/1688992

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                    Materials Data on MgCd2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1688992.

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                    Materials Data on MgCd2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1688992

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                    2020.  
"Materials Data on MgCd2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1688992.  https://www.osti.gov/servlets/purl/1688992. Pub date:Sun May 03 04:00:00 UTC 2020

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@article{osti_1688992,

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

  
  abstractNote = {MgCd2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six Cd atoms to form distorted MgMg6Cd6 cuboctahedra that share corners with six equivalent MgMg6Cd6 cuboctahedra, corners with twelve CdMg4Cd8 cuboctahedra, edges with four equivalent MgMg6Cd6 cuboctahedra, edges with fourteen CdMg4Cd8 cuboctahedra, faces with eight equivalent MgMg6Cd6 cuboctahedra, and faces with twelve CdMg4Cd8 cuboctahedra. There are four shorter (3.19 Å) and two longer (3.22 Å) Mg–Mg bond lengths. There are a spread of Mg–Cd bond distances ranging from 3.08–3.11 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to four equivalent Mg and eight Cd atoms to form distorted CdMg4Cd8 cuboctahedra that share corners with six equivalent MgMg6Cd6 cuboctahedra, corners with twelve CdMg4Cd8 cuboctahedra, edges with three equivalent MgMg6Cd6 cuboctahedra, edges with fifteen CdMg4Cd8 cuboctahedra, faces with eight equivalent MgMg6Cd6 cuboctahedra, and faces with twelve CdMg4Cd8 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.17–3.22 Å. In the second Cd site, Cd is bonded to two equivalent Mg and ten Cd atoms to form distorted CdMg2Cd10 cuboctahedra that share corners with six equivalent MgMg6Cd6 cuboctahedra, corners with twelve CdMg4Cd8 cuboctahedra, edges with seven equivalent CdMg4Cd8 cuboctahedra, edges with eleven equivalent MgMg6Cd6 cuboctahedra, faces with four equivalent MgMg6Cd6 cuboctahedra, and faces with sixteen CdMg4Cd8 cuboctahedra. There are two shorter (3.13 Å) and two longer (3.22 Å) Cd–Cd bond lengths.},

  doi          = {10.17188/1688992},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1688992

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Materials Data on MgCd2 by Materials Project

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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 bondedmore »« less
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MgCd2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded to seven Cd atoms to form distorted MgCd7 cuboctahedra that share corners with twenty-one CdMg3Cd9 cuboctahedra, edges with four equivalent MgCd7 cuboctahedra, edges with seventeen CdMg3Cd9 cuboctahedra, a faceface with one CdMg3Cd9 cuboctahedra, and faces with three equivalent MgCd7 cuboctahedra. There are a spread of Mg–Cd bond distances ranging from 3.07–3.12 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to three equivalent Mg and nine Cd atoms to form distorted CdMg3Cd9 cuboctahedra that share corners with ten equivalentmore »« less
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MgCd2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg is bonded to ten Cd atoms to form distorted MgCd10 cuboctahedra that share corners with four equivalent MgCd10 cuboctahedra, corners with fourteen CdMg5Cd7 cuboctahedra, edges with six CdMg5Cd7 cuboctahedra, edges with ten equivalent MgCd10 cuboctahedra, faces with four equivalent MgCd10 cuboctahedra, and faces with fourteen CdMg5Cd7 cuboctahedra. There are a spread of Mg–Cd bond distances ranging from 3.07–3.17 Å. There are four inequivalent Cd sites. In the first Cd site, Cd is bonded to five equivalent Mg and seven Cd atoms to form distorted CdMg5Cd7 cuboctahedra thatmore »« less
Materials Data on MgCd2 by Materials Project

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MgCd2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded to four equivalent Mg and eight Cd atoms to form distorted MgMg4Cd8 cuboctahedra that share corners with six equivalent MgMg4Cd8 cuboctahedra, corners with twelve CdMg6Cd6 cuboctahedra, edges with eighteen CdMg6Cd6 cuboctahedra, faces with ten equivalent MgMg4Cd8 cuboctahedra, and faces with ten CdMg6Cd6 cuboctahedra. There are two shorter (3.16 Å) and two longer (3.22 Å) Mg–Mg bond lengths. There are two shorter (3.10 Å) and six longer (3.13 Å) Mg–Cd bond lengths. There are two inequivalent Cd sites. In the first Cd site, Cd is bondedmore »« less
Materials Data on MgCd2 by Materials Project

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MgCd2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded to four equivalent Mg and eight Cd atoms to form distorted MgMg4Cd8 cuboctahedra that share corners with six equivalent MgMg4Cd8 cuboctahedra, corners with twelve CdMg3Cd9 cuboctahedra, edges with six equivalent MgMg4Cd8 cuboctahedra, edges with twelve CdMg3Cd9 cuboctahedra, faces with five equivalent MgMg4Cd8 cuboctahedra, and faces with fifteen CdMg3Cd9 cuboctahedra. There are two shorter (3.20 Å) and two longer (3.23 Å) Mg–Mg bond lengths. There are a spread of Mg–Cd bond distances ranging from 3.04–3.22 Å. There are two inequivalent Cd sites. In the first Cdmore »« less

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