Materials Data on BaMg6C by Materials Project

doi:10.17188/1686539

Title: Materials Data on BaMg6C by Materials Project

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Abstract

BaMg6C crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded to two equivalent Ba and ten Mg atoms to form a mixture of distorted face, edge, and corner-sharing BaBa2Mg10 cuboctahedra. Both Ba–Ba bond lengths are 3.67 Å. There are a spread of Ba–Mg bond distances ranging from 3.52–4.18 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a single-bond geometry to two equivalent Mg and one C atom. Both Mg–Mg bond lengths are 3.05 Å. The Mg–C bond length is 2.30 Å. In the second Mg site, Mg is bonded in a water-like geometry to two equivalent Ba and two equivalent C atoms. Both Mg–C bond lengths are 2.32 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Ba and six Mg atoms. Both Mg–Mg bond lengths are 2.94 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to four equivalent Ba and two equivalent Mg atoms. C is bonded in a 6-coordinate geometry to six Mg atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1016659

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; BaMg6C; Ba-C-Mg

OSTI Identifier:: 1686539

DOI:: https://doi.org/10.17188/1686539

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                    The Materials Project. Materials Data on BaMg6C by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1686539.

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                    The Materials Project. Materials Data on BaMg6C by Materials Project.  United States.  doi:https://doi.org/10.17188/1686539

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                    The Materials Project. 2020.  
"Materials Data on BaMg6C by Materials Project".  United States.  doi:https://doi.org/10.17188/1686539.  https://www.osti.gov/servlets/purl/1686539. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1686539,

  title        = {Materials Data on BaMg6C by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaMg6C crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded to two equivalent Ba and ten Mg atoms to form a mixture of distorted face, edge, and corner-sharing BaBa2Mg10 cuboctahedra. Both Ba–Ba bond lengths are 3.67 Å. There are a spread of Ba–Mg bond distances ranging from 3.52–4.18 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a single-bond geometry to two equivalent Mg and one C atom. Both Mg–Mg bond lengths are 3.05 Å. The Mg–C bond length is 2.30 Å. In the second Mg site, Mg is bonded in a water-like geometry to two equivalent Ba and two equivalent C atoms. Both Mg–C bond lengths are 2.32 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Ba and six Mg atoms. Both Mg–Mg bond lengths are 2.94 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to four equivalent Ba and two equivalent Mg atoms. C is bonded in a 6-coordinate geometry to six Mg atoms.},

  doi          = {10.17188/1686539},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1686539

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