Materials Data on Mg2B24C by Materials Project

doi:10.17188/1274498

Title: Materials Data on Mg2B24C by Materials Project

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Abstract

Mg2B24C crystallizes in the tetragonal P-4n2 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 10-coordinate geometry to eight B and two equivalent C4- atoms. There are four shorter (2.27 Å) and four longer (2.31 Å) Mg–B bond lengths. Both Mg–C bond lengths are 2.54 Å. In the second Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight B atoms. There are four shorter (2.13 Å) and four longer (2.47 Å) Mg–B bond lengths. There are six inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to one Mg2+ and six B atoms. There are a spread of B–B bond distances ranging from 1.74–2.09 Å. In the second B site, B is bonded in a 7-coordinate geometry to one Mg2+ and six B atoms. There are a spread of B–B bond distances ranging from 1.76–1.91 Å. In the third B site, B is bonded in a distorted single-bond geometry to five B and one C4- atom. There are a spread of B–B bond distances ranging from 1.80–1.87 Å. The B–C bond length is 1.67 Å. In the fourth Bmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-568556

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; Mg2B24C; B-C-Mg

OSTI Identifier:: 1274498

DOI:: https://doi.org/10.17188/1274498

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                    The Materials Project. Materials Data on Mg2B24C by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1274498.

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                    The Materials Project. Materials Data on Mg2B24C by Materials Project.  United States.  doi:https://doi.org/10.17188/1274498

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                    The Materials Project. 2020.  
"Materials Data on Mg2B24C by Materials Project".  United States.  doi:https://doi.org/10.17188/1274498.  https://www.osti.gov/servlets/purl/1274498. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1274498,

  title        = {Materials Data on Mg2B24C by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mg2B24C crystallizes in the tetragonal P-4n2 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 10-coordinate geometry to eight B and two equivalent C4- atoms. There are four shorter (2.27 Å) and four longer (2.31 Å) Mg–B bond lengths. Both Mg–C bond lengths are 2.54 Å. In the second Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight B atoms. There are four shorter (2.13 Å) and four longer (2.47 Å) Mg–B bond lengths. There are six inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to one Mg2+ and six B atoms. There are a spread of B–B bond distances ranging from 1.74–2.09 Å. In the second B site, B is bonded in a 7-coordinate geometry to one Mg2+ and six B atoms. There are a spread of B–B bond distances ranging from 1.76–1.91 Å. In the third B site, B is bonded in a distorted single-bond geometry to five B and one C4- atom. There are a spread of B–B bond distances ranging from 1.80–1.87 Å. The B–C bond length is 1.67 Å. In the fourth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.69–1.80 Å. In the fifth B site, B is bonded in a 7-coordinate geometry to one Mg2+ and six B atoms. In the sixth B site, B is bonded in a 7-coordinate geometry to one Mg2+ and six B atoms. The B–B bond length is 1.96 Å. C4- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and four equivalent B atoms.},

  doi          = {10.17188/1274498},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1274498

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