Materials Data on Ca3Mg4Zn11 by Materials Project

doi:10.17188/1695772

Title: Materials Data on Ca3Mg4Zn11 by Materials Project

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Abstract

Ca3Mg4Zn11 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded in a 11-coordinate geometry to five Mg and ten Zn atoms. There are one shorter (3.23 Å) and four longer (3.40 Å) Ca–Mg bond lengths. There are a spread of Ca–Zn bond distances ranging from 3.23–3.36 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 9-coordinate geometry to three equivalent Ca and six equivalent Zn atoms. All Mg–Zn bond lengths are 2.92 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Ca and eight Zn atoms. There are a spread of Mg–Zn bond distances ranging from 2.62–2.92 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Ca, three Mg, and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.93–3.02 Å. In the second Zn site, Zn is bonded in a distorted bent 120 degrees geometry to two equivalent Ca, two equivalent Mg, and six Zn atoms. Both Zn–Zn bond lengths are 2.73 Å. In the third Zn site, Zn is bonded inmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1094707

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; Ca3Mg4Zn11; Ca-Mg-Zn

OSTI Identifier:: 1695772

DOI:: https://doi.org/10.17188/1695772

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                    The Materials Project. Materials Data on Ca3Mg4Zn11 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1695772.

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                    The Materials Project. Materials Data on Ca3Mg4Zn11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1695772

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                    The Materials Project. 2020.  
"Materials Data on Ca3Mg4Zn11 by Materials Project".  United States.  doi:https://doi.org/10.17188/1695772.  https://www.osti.gov/servlets/purl/1695772. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1695772,

  title        = {Materials Data on Ca3Mg4Zn11 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca3Mg4Zn11 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded in a 11-coordinate geometry to five Mg and ten Zn atoms. There are one shorter (3.23 Å) and four longer (3.40 Å) Ca–Mg bond lengths. There are a spread of Ca–Zn bond distances ranging from 3.23–3.36 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 9-coordinate geometry to three equivalent Ca and six equivalent Zn atoms. All Mg–Zn bond lengths are 2.92 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Ca and eight Zn atoms. There are a spread of Mg–Zn bond distances ranging from 2.62–2.92 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Ca, three Mg, and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.93–3.02 Å. In the second Zn site, Zn is bonded in a distorted bent 120 degrees geometry to two equivalent Ca, two equivalent Mg, and six Zn atoms. Both Zn–Zn bond lengths are 2.73 Å. In the third Zn site, Zn is bonded in a 3-coordinate geometry to three equivalent Ca, three equivalent Mg, and six Zn atoms.},

  doi          = {10.17188/1695772},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1695772

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