Materials Data on MgCd by Materials Project

doi:10.17188/1749252

Title: Materials Data on MgCd by Materials Project

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Abstract

MgCd crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to seven Mg and five Cd atoms to form distorted MgMg7Cd5 cuboctahedra that share corners with six equivalent CdMg5Cd7 cuboctahedra, corners with twelve MgMg7Cd5 cuboctahedra, edges with five MgMg7Cd5 cuboctahedra, edges with thirteen CdMg5Cd7 cuboctahedra, faces with ten MgMg7Cd5 cuboctahedra, and faces with ten CdMg5Cd7 cuboctahedra. There are three shorter (3.17 Å) and four longer (3.21 Å) Mg–Mg bond lengths. There are a spread of Mg–Cd bond distances ranging from 3.07–3.10 Å. In the second Mg site, Mg is bonded to seven Mg and five Cd atoms to form distorted MgMg7Cd5 cuboctahedra that share corners with six equivalent MgMg7Cd5 cuboctahedra, corners with twelve CdMg5Cd7 cuboctahedra, edges with eight MgMg7Cd5 cuboctahedra, edges with ten CdMg5Cd7 cuboctahedra, faces with ten MgMg7Cd5 cuboctahedra, and faces with ten CdMg5Cd7 cuboctahedra. There are two shorter (3.16 Å) and two longer (3.21 Å) Mg–Mg bond lengths. There are three shorter (3.07 Å) and two longer (3.12 Å) Mg–Cd bond lengths. In the third Mg site, Mg is bonded to six Mg and six Cd atoms to form distorted MgMg6Cd6 cuboctahedramore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1039463

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; MgCd; Cd-Mg

OSTI Identifier:: 1749252

DOI:: https://doi.org/10.17188/1749252

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                    The Materials Project. Materials Data on MgCd by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1749252.

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                    The Materials Project. Materials Data on MgCd by Materials Project.  United States.  doi:https://doi.org/10.17188/1749252

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                    The Materials Project. 2020.  
"Materials Data on MgCd by Materials Project".  United States.  doi:https://doi.org/10.17188/1749252.  https://www.osti.gov/servlets/purl/1749252. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1749252,

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

  author       = {The Materials Project},

  abstractNote = {MgCd crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to seven Mg and five Cd atoms to form distorted MgMg7Cd5 cuboctahedra that share corners with six equivalent CdMg5Cd7 cuboctahedra, corners with twelve MgMg7Cd5 cuboctahedra, edges with five MgMg7Cd5 cuboctahedra, edges with thirteen CdMg5Cd7 cuboctahedra, faces with ten MgMg7Cd5 cuboctahedra, and faces with ten CdMg5Cd7 cuboctahedra. There are three shorter (3.17 Å) and four longer (3.21 Å) Mg–Mg bond lengths. There are a spread of Mg–Cd bond distances ranging from 3.07–3.10 Å. In the second Mg site, Mg is bonded to seven Mg and five Cd atoms to form distorted MgMg7Cd5 cuboctahedra that share corners with six equivalent MgMg7Cd5 cuboctahedra, corners with twelve CdMg5Cd7 cuboctahedra, edges with eight MgMg7Cd5 cuboctahedra, edges with ten CdMg5Cd7 cuboctahedra, faces with ten MgMg7Cd5 cuboctahedra, and faces with ten CdMg5Cd7 cuboctahedra. There are two shorter (3.16 Å) and two longer (3.21 Å) Mg–Mg bond lengths. There are three shorter (3.07 Å) and two longer (3.12 Å) Mg–Cd bond lengths. In the third Mg site, Mg is bonded to six Mg and six Cd atoms to form distorted MgMg6Cd6 cuboctahedra that share corners with six equivalent CdMg5Cd7 cuboctahedra, corners with twelve MgMg7Cd5 cuboctahedra, edges with nine MgMg7Cd5 cuboctahedra, edges with nine CdMg5Cd7 cuboctahedra, faces with eight MgMg7Cd5 cuboctahedra, and faces with twelve CdMg5Cd7 cuboctahedra. Both Mg–Mg bond lengths are 3.21 Å. There are a spread of Mg–Cd bond distances ranging from 3.08–3.18 Å. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded to five Mg and seven Cd atoms to form distorted CdMg5Cd7 cuboctahedra that share corners with six equivalent MgMg7Cd5 cuboctahedra, corners with twelve CdMg5Cd7 cuboctahedra, edges with five CdMg6Cd6 cuboctahedra, edges with thirteen MgMg7Cd5 cuboctahedra, faces with ten MgMg7Cd5 cuboctahedra, and faces with ten CdMg5Cd7 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.17–3.21 Å. In the second Cd site, Cd is bonded to six Mg and six Cd atoms to form distorted CdMg6Cd6 cuboctahedra that share corners with six equivalent MgMg7Cd5 cuboctahedra, corners with twelve CdMg5Cd7 cuboctahedra, edges with nine MgMg7Cd5 cuboctahedra, edges with nine CdMg5Cd7 cuboctahedra, faces with eight CdMg5Cd7 cuboctahedra, and faces with twelve MgMg7Cd5 cuboctahedra. There are two shorter (3.20 Å) and two longer (3.21 Å) Cd–Cd bond lengths. In the third Cd site, Cd is bonded to five Mg and seven Cd atoms to form distorted CdMg5Cd7 cuboctahedra that share corners with six equivalent CdMg5Cd7 cuboctahedra, corners with twelve MgMg7Cd5 cuboctahedra, edges with eight CdMg5Cd7 cuboctahedra, edges with ten MgMg7Cd5 cuboctahedra, faces with ten MgMg7Cd5 cuboctahedra, and faces with ten CdMg5Cd7 cuboctahedra. Both Cd–Cd bond lengths are 3.21 Å.},

  doi          = {10.17188/1749252},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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