Materials Data on BaLaMg6 by Materials Project

doi:10.17188/1688267

Title: Materials Data on BaLaMg6 by Materials Project

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Abstract

BaMg6La crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ba is bonded to twelve Mg atoms to form distorted BaMg12 cuboctahedra that share corners with six equivalent BaMg12 cuboctahedra, faces with two equivalent BaMg12 cuboctahedra, and faces with six equivalent LaMg12 cuboctahedra. There are a spread of Ba–Mg bond distances ranging from 3.51–3.73 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Ba, six Mg, and two equivalent La atoms. There are a spread of Mg–Mg bond distances ranging from 3.15–3.47 Å. There are one shorter (3.49 Å) and one longer (3.59 Å) Mg–La bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Ba, six Mg, and two equivalent La atoms. There are two shorter (3.23 Å) and two longer (3.25 Å) Mg–Mg bond lengths. Both Mg–La bond lengths are 3.72 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Ba, seven Mg, and two equivalent La atoms. There are a spread of Mg–Mg bond distances ranging from 3.35–3.55 Å. There are one shorter (3.45 Å) and one longermore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1021159

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; BaLaMg6; Ba-La-Mg

OSTI Identifier:: 1688267

DOI:: https://doi.org/10.17188/1688267

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                    The Materials Project. Materials Data on BaLaMg6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1688267.

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                    The Materials Project. Materials Data on BaLaMg6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1688267

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                    The Materials Project. 2020.  
"Materials Data on BaLaMg6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1688267.  https://www.osti.gov/servlets/purl/1688267. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1688267,

  title        = {Materials Data on BaLaMg6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaMg6La crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ba is bonded to twelve Mg atoms to form distorted BaMg12 cuboctahedra that share corners with six equivalent BaMg12 cuboctahedra, faces with two equivalent BaMg12 cuboctahedra, and faces with six equivalent LaMg12 cuboctahedra. There are a spread of Ba–Mg bond distances ranging from 3.51–3.73 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Ba, six Mg, and two equivalent La atoms. There are a spread of Mg–Mg bond distances ranging from 3.15–3.47 Å. There are one shorter (3.49 Å) and one longer (3.59 Å) Mg–La bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Ba, six Mg, and two equivalent La atoms. There are two shorter (3.23 Å) and two longer (3.25 Å) Mg–Mg bond lengths. Both Mg–La bond lengths are 3.72 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Ba, seven Mg, and two equivalent La atoms. There are a spread of Mg–Mg bond distances ranging from 3.35–3.55 Å. There are one shorter (3.45 Å) and one longer (3.46 Å) Mg–La bond lengths. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Ba, eight Mg, and two equivalent La atoms. There are one shorter (3.42 Å) and one longer (3.44 Å) Mg–La bond lengths. La is bonded to twelve Mg atoms to form distorted LaMg12 cuboctahedra that share corners with six equivalent LaMg12 cuboctahedra, faces with two equivalent LaMg12 cuboctahedra, and faces with six equivalent BaMg12 cuboctahedra.},

  doi          = {10.17188/1688267},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1688267

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