Materials Data on CsMg6Zn by Materials Project

doi:10.17188/1676622

Title: Materials Data on CsMg6Zn by Materials Project

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Abstract

CsMg6Zn crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cs is bonded in a 8-coordinate geometry to eight Mg and two equivalent Zn atoms. There are a spread of Cs–Mg bond distances ranging from 3.73–4.19 Å. There are one shorter (3.72 Å) and one longer (3.73 Å) Cs–Zn bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to two equivalent Cs, five Mg, and one Zn atom. There are a spread of Mg–Mg bond distances ranging from 2.97–3.23 Å. The Mg–Zn bond length is 2.80 Å. In the second Mg site, Mg is bonded in a distorted body-centered cubic geometry to two equivalent Cs and six Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.21–3.28 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to one Cs, four Mg, and two equivalent Zn atoms. Both Mg–Zn bond lengths are 2.82 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to six Mg atoms. Zn is bonded in a 8-coordinate geometry to two equivalent Cs and six Mg atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1022718

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; CsMg6Zn; Cs-Mg-Zn

OSTI Identifier:: 1676622

DOI:: https://doi.org/10.17188/1676622

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                    The Materials Project. Materials Data on CsMg6Zn by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1676622.

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                    The Materials Project. Materials Data on CsMg6Zn by Materials Project.  United States.  doi:https://doi.org/10.17188/1676622

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                    The Materials Project. 2020.  
"Materials Data on CsMg6Zn by Materials Project".  United States.  doi:https://doi.org/10.17188/1676622.  https://www.osti.gov/servlets/purl/1676622. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1676622,

  title        = {Materials Data on CsMg6Zn by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsMg6Zn crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cs is bonded in a 8-coordinate geometry to eight Mg and two equivalent Zn atoms. There are a spread of Cs–Mg bond distances ranging from 3.73–4.19 Å. There are one shorter (3.72 Å) and one longer (3.73 Å) Cs–Zn bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to two equivalent Cs, five Mg, and one Zn atom. There are a spread of Mg–Mg bond distances ranging from 2.97–3.23 Å. The Mg–Zn bond length is 2.80 Å. In the second Mg site, Mg is bonded in a distorted body-centered cubic geometry to two equivalent Cs and six Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.21–3.28 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to one Cs, four Mg, and two equivalent Zn atoms. Both Mg–Zn bond lengths are 2.82 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to six Mg atoms. Zn is bonded in a 8-coordinate geometry to two equivalent Cs and six Mg atoms.},

  doi          = {10.17188/1676622},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1676622

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