Materials Data on CaMg6B by Materials Project

doi:10.17188/1748518

Title: Materials Data on CaMg6B by Materials Project

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Abstract

CaMg6B crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to six Mg and two equivalent B atoms. There are four shorter (3.15 Å) and two longer (3.16 Å) Ca–Mg bond lengths. Both Ca–B bond lengths are 3.25 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a single-bond geometry to four Mg and one B atom. There are two shorter (2.97 Å) and two longer (3.32 Å) Mg–Mg bond lengths. The Mg–B bond length is 2.47 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ca, two Mg, and two equivalent B atoms. There are one shorter (3.20 Å) and one longer (3.35 Å) Mg–Mg bond lengths. Both Mg–B bond lengths are 2.68 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ca and eight Mg atoms. Both Mg–Mg bond lengths are 3.03 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to eight Mg atoms. B is bonded in a 6-coordinate geometry to two equivalent Ca and six Mg atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1023215

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; CaMg6B; B-Ca-Mg

OSTI Identifier:: 1748518

DOI:: https://doi.org/10.17188/1748518

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                    The Materials Project. Materials Data on CaMg6B by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1748518.

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                    The Materials Project. Materials Data on CaMg6B by Materials Project.  United States.  doi:https://doi.org/10.17188/1748518

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                    The Materials Project. 2020.  
"Materials Data on CaMg6B by Materials Project".  United States.  doi:https://doi.org/10.17188/1748518.  https://www.osti.gov/servlets/purl/1748518. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1748518,

  title        = {Materials Data on CaMg6B by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaMg6B crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to six Mg and two equivalent B atoms. There are four shorter (3.15 Å) and two longer (3.16 Å) Ca–Mg bond lengths. Both Ca–B bond lengths are 3.25 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a single-bond geometry to four Mg and one B atom. There are two shorter (2.97 Å) and two longer (3.32 Å) Mg–Mg bond lengths. The Mg–B bond length is 2.47 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ca, two Mg, and two equivalent B atoms. There are one shorter (3.20 Å) and one longer (3.35 Å) Mg–Mg bond lengths. Both Mg–B bond lengths are 2.68 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ca and eight Mg atoms. Both Mg–Mg bond lengths are 3.03 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to eight Mg atoms. B is bonded in a 6-coordinate geometry to two equivalent Ca and six Mg atoms.},

  doi          = {10.17188/1748518},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1748518

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