Materials Data on Mg6BC by Materials Project

doi:10.17188/1758534

Title: Materials Data on Mg6BC by Materials Project

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Abstract

Mg6BC crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of two Mg6BC sheets oriented in the (0, 1, 0) direction. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted bent 120 degrees geometry to one B and one C atom. The Mg–B bond length is 2.48 Å. The Mg–C bond length is 2.21 Å. In the second Mg site, Mg is bonded in an L-shaped geometry to two equivalent B atoms. Both Mg–B bond lengths are 2.83 Å. In the third Mg site, Mg is bonded in a water-like geometry to two equivalent B atoms. Both Mg–B bond lengths are 2.46 Å. In the fourth Mg site, Mg is bonded in a bent 120 degrees geometry to two equivalent C atoms. Both Mg–C bond lengths are 2.15 Å. B is bonded in a 8-coordinate geometry to eight Mg atoms. C is bonded in a 4-coordinate geometry to four Mg atoms.

Authors:: The Materials Project

Publication Date:: Thu Sep 03 00:00:00 EDT 2020

Other Number(s):: mp-1100157

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; Mg6BC; B-C-Mg

OSTI Identifier:: 1758534

DOI:: https://doi.org/10.17188/1758534

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                    The Materials Project. Materials Data on Mg6BC by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1758534.

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                    The Materials Project. Materials Data on Mg6BC by Materials Project.  United States.  doi:https://doi.org/10.17188/1758534

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                    The Materials Project. 2020.  
"Materials Data on Mg6BC by Materials Project".  United States.  doi:https://doi.org/10.17188/1758534.  https://www.osti.gov/servlets/purl/1758534. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1758534,

  title        = {Materials Data on Mg6BC by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mg6BC crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of two Mg6BC sheets oriented in the (0, 1, 0) direction. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted bent 120 degrees geometry to one B and one C atom. The Mg–B bond length is 2.48 Å. The Mg–C bond length is 2.21 Å. In the second Mg site, Mg is bonded in an L-shaped geometry to two equivalent B atoms. Both Mg–B bond lengths are 2.83 Å. In the third Mg site, Mg is bonded in a water-like geometry to two equivalent B atoms. Both Mg–B bond lengths are 2.46 Å. In the fourth Mg site, Mg is bonded in a bent 120 degrees geometry to two equivalent C atoms. Both Mg–C bond lengths are 2.15 Å. B is bonded in a 8-coordinate geometry to eight Mg atoms. C is bonded in a 4-coordinate geometry to four Mg atoms.},

  doi          = {10.17188/1758534},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Sep 03 00:00:00 EDT 2020},

  month        = {Thu Sep 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1758534

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