Materials Data on CsBaMg6 by Materials Project

doi:10.17188/1652967

Title: Materials Data on CsBaMg6 by Materials Project

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Abstract

CsBaMg6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs is bonded to two equivalent Ba and ten Mg atoms to form distorted CsBa2Mg10 cuboctahedra that share corners with six equivalent CsBa2Mg10 cuboctahedra, edges with four equivalent BaCs2Mg10 cuboctahedra, faces with two equivalent CsBa2Mg10 cuboctahedra, and faces with two equivalent BaCs2Mg10 cuboctahedra. Both Cs–Ba bond lengths are 3.60 Å. There are a spread of Cs–Mg bond distances ranging from 3.49–3.91 Å. Ba is bonded to two equivalent Cs and ten Mg atoms to form BaCs2Mg10 cuboctahedra that share corners with six equivalent BaCs2Mg10 cuboctahedra, edges with four equivalent CsBa2Mg10 cuboctahedra, faces with two equivalent CsBa2Mg10 cuboctahedra, and faces with two equivalent BaCs2Mg10 cuboctahedra. There are a spread of Ba–Mg bond distances ranging from 3.47–3.95 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to two equivalent Cs, two equivalent Ba, and six Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.33–3.56 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs and eight Mg atoms. There are four shorter (3.30 Å) and two longer (3.43 Å)more »« less

Authors:: The Materials Project

Publication Date:: 2017-04-02

Other Number(s):: mp-1017215

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; CsBaMg6; Ba-Cs-Mg

OSTI Identifier:: 1652967

DOI:: https://doi.org/10.17188/1652967

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                    The Materials Project. Materials Data on CsBaMg6 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1652967.

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                    The Materials Project. Materials Data on CsBaMg6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1652967

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                    The Materials Project. 2017.  
"Materials Data on CsBaMg6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1652967.  https://www.osti.gov/servlets/purl/1652967. Pub date:Sun Apr 02 00:00:00 EDT 2017

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@article{osti_1652967,

  title        = {Materials Data on CsBaMg6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsBaMg6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs is bonded to two equivalent Ba and ten Mg atoms to form distorted CsBa2Mg10 cuboctahedra that share corners with six equivalent CsBa2Mg10 cuboctahedra, edges with four equivalent BaCs2Mg10 cuboctahedra, faces with two equivalent CsBa2Mg10 cuboctahedra, and faces with two equivalent BaCs2Mg10 cuboctahedra. Both Cs–Ba bond lengths are 3.60 Å. There are a spread of Cs–Mg bond distances ranging from 3.49–3.91 Å. Ba is bonded to two equivalent Cs and ten Mg atoms to form BaCs2Mg10 cuboctahedra that share corners with six equivalent BaCs2Mg10 cuboctahedra, edges with four equivalent CsBa2Mg10 cuboctahedra, faces with two equivalent CsBa2Mg10 cuboctahedra, and faces with two equivalent BaCs2Mg10 cuboctahedra. There are a spread of Ba–Mg bond distances ranging from 3.47–3.95 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to two equivalent Cs, two equivalent Ba, and six Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.33–3.56 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs and eight Mg atoms. There are four shorter (3.30 Å) and two longer (3.43 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs, two equivalent Ba, and six Mg atoms. There are one shorter (3.09 Å) and one longer (3.47 Å) Mg–Mg bond lengths. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Ba and eight Mg atoms.},

  doi          = {10.17188/1652967},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1652967

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