Materials Data on LiMg9B20 by Materials Project

doi:10.17188/1206931

Title: Materials Data on LiMg9B20 by Materials Project

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Abstract

LiMg9B20 is hexagonal omega structure-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li is bonded to twelve B atoms to form LiB12 cuboctahedra that share edges with twelve MgB12 cuboctahedra and faces with eight MgB12 cuboctahedra. There are a spread of Li–B bond distances ranging from 2.48–2.50 Å. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve B atoms to form MgB12 cuboctahedra that share edges with twelve MgB12 cuboctahedra, faces with two equivalent LiB12 cuboctahedra, and faces with six MgB12 cuboctahedra. There are a spread of Mg–B bond distances ranging from 2.48–2.50 Å. In the second Mg site, Mg is bonded to twelve B atoms to form MgB12 cuboctahedra that share edges with three equivalent LiB12 cuboctahedra, edges with nine MgB12 cuboctahedra, and faces with eight MgB12 cuboctahedra. There are a spread of Mg–B bond distances ranging from 2.49–2.51 Å. In the third Mg site, Mg is bonded to twelve B atoms to form MgB12 cuboctahedra that share an edgeedge with one LiB12 cuboctahedra, edges with eleven MgB12 cuboctahedra, a faceface with one LiB12 cuboctahedra, and faces with seven MgB12 cuboctahedra. There are a spread ofmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-35040

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; LiMg9B20; B-Li-Mg

OSTI Identifier:: 1206931

DOI:: https://doi.org/10.17188/1206931

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                    The Materials Project. Materials Data on LiMg9B20 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1206931.

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                    The Materials Project. Materials Data on LiMg9B20 by Materials Project.  United States.  doi:https://doi.org/10.17188/1206931

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                    The Materials Project. 2020.  
"Materials Data on LiMg9B20 by Materials Project".  United States.  doi:https://doi.org/10.17188/1206931.  https://www.osti.gov/servlets/purl/1206931. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1206931,

  title        = {Materials Data on LiMg9B20 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiMg9B20 is hexagonal omega structure-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li is bonded to twelve B atoms to form LiB12 cuboctahedra that share edges with twelve MgB12 cuboctahedra and faces with eight MgB12 cuboctahedra. There are a spread of Li–B bond distances ranging from 2.48–2.50 Å. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve B atoms to form MgB12 cuboctahedra that share edges with twelve MgB12 cuboctahedra, faces with two equivalent LiB12 cuboctahedra, and faces with six MgB12 cuboctahedra. There are a spread of Mg–B bond distances ranging from 2.48–2.50 Å. In the second Mg site, Mg is bonded to twelve B atoms to form MgB12 cuboctahedra that share edges with three equivalent LiB12 cuboctahedra, edges with nine MgB12 cuboctahedra, and faces with eight MgB12 cuboctahedra. There are a spread of Mg–B bond distances ranging from 2.49–2.51 Å. In the third Mg site, Mg is bonded to twelve B atoms to form MgB12 cuboctahedra that share an edgeedge with one LiB12 cuboctahedra, edges with eleven MgB12 cuboctahedra, a faceface with one LiB12 cuboctahedra, and faces with seven MgB12 cuboctahedra. There are a spread of Mg–B bond distances ranging from 2.48–2.51 Å. In the fourth Mg site, Mg is bonded to twelve B atoms to form MgB12 cuboctahedra that share an edgeedge with one LiB12 cuboctahedra, edges with eleven MgB12 cuboctahedra, a faceface with one LiB12 cuboctahedra, and faces with seven MgB12 cuboctahedra. There are a spread of Mg–B bond distances ranging from 2.47–2.51 Å. In the fifth Mg site, Mg is bonded to twelve B atoms to form MgB12 cuboctahedra that share an edgeedge with one LiB12 cuboctahedra, edges with eleven MgB12 cuboctahedra, a faceface with one LiB12 cuboctahedra, and faces with seven MgB12 cuboctahedra. There are a spread of Mg–B bond distances ranging from 2.48–2.52 Å. There are ten inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to one Li, five Mg, and three B atoms. All B–B bond lengths are 1.77 Å. In the second B site, B is bonded in a 9-coordinate geometry to six Mg and three B atoms. Both B–B bond lengths are 1.78 Å. In the third B site, B is bonded in a 9-coordinate geometry to one Li, five Mg, and three B atoms. The B–B bond length is 1.76 Å. In the fourth B site, B is bonded in a 9-coordinate geometry to one Li, five Mg, and three B atoms. All B–B bond lengths are 1.77 Å. In the fifth B site, B is bonded in a 9-coordinate geometry to one Li, five Mg, and three B atoms. In the sixth B site, B is bonded in a 9-coordinate geometry to one Li, five Mg, and three B atoms. There is one shorter (1.75 Å) and one longer (1.79 Å) B–B bond length. In the seventh B site, B is bonded in a 9-coordinate geometry to six Mg and three B atoms. There is one shorter (1.76 Å) and one longer (1.77 Å) B–B bond length. In the eighth B site, B is bonded in a 9-coordinate geometry to one Li, five Mg, and three B atoms. The B–B bond length is 1.78 Å. In the ninth B site, B is bonded in a 9-coordinate geometry to six Mg and three B atoms. The B–B bond length is 1.79 Å. In the tenth B site, B is bonded in a 9-coordinate geometry to six Mg and three B atoms. The B–B bond length is 1.76 Å.},

  doi          = {10.17188/1206931},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1206931

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