Materials Data on LiSiB6 by Materials Project

doi:10.17188/1314097

Title: Materials Data on LiSiB6 by Materials Project

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Abstract

LiB6Si is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Li is bonded in a 11-coordinate geometry to nine B and two equivalent Si atoms. There are a spread of Li–B bond distances ranging from 2.31–2.63 Å. There are one shorter (2.37 Å) and one longer (2.54 Å) Li–Si bond lengths. There are four inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to one Li, five B, and one Si atom. There are a spread of B–B bond distances ranging from 1.76–1.82 Å. The B–Si bond length is 2.03 Å. In the second B site, B is bonded in a 8-coordinate geometry to two equivalent Li, five B, and one Si atom. All B–B bond lengths are 1.83 Å. The B–Si bond length is 2.08 Å. In the third B site, B is bonded in a 7-coordinate geometry to one Li, five B, and one Si atom. Both B–B bond lengths are 1.82 Å. The B–Si bond length is 2.06 Å. In the fourth B site, B is bonded in a 8-coordinate geometry to two equivalent Li and six B atoms. There is one shorter (1.80more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-05

Other Number(s):: mp-973391

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; LiSiB6; B-Li-Si

OSTI Identifier:: 1314097

DOI:: https://doi.org/10.17188/1314097

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                    The Materials Project. Materials Data on LiSiB6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1314097.

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                    The Materials Project. Materials Data on LiSiB6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1314097

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                    The Materials Project. 2020.  
"Materials Data on LiSiB6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1314097.  https://www.osti.gov/servlets/purl/1314097. Pub date:Tue May 05 00:00:00 EDT 2020

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@article{osti_1314097,

  title        = {Materials Data on LiSiB6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiB6Si is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Li is bonded in a 11-coordinate geometry to nine B and two equivalent Si atoms. There are a spread of Li–B bond distances ranging from 2.31–2.63 Å. There are one shorter (2.37 Å) and one longer (2.54 Å) Li–Si bond lengths. There are four inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to one Li, five B, and one Si atom. There are a spread of B–B bond distances ranging from 1.76–1.82 Å. The B–Si bond length is 2.03 Å. In the second B site, B is bonded in a 8-coordinate geometry to two equivalent Li, five B, and one Si atom. All B–B bond lengths are 1.83 Å. The B–Si bond length is 2.08 Å. In the third B site, B is bonded in a 7-coordinate geometry to one Li, five B, and one Si atom. Both B–B bond lengths are 1.82 Å. The B–Si bond length is 2.06 Å. In the fourth B site, B is bonded in a 8-coordinate geometry to two equivalent Li and six B atoms. There is one shorter (1.80 Å) and one longer (1.94 Å) B–B bond length. Si is bonded in a 6-coordinate geometry to two equivalent Li and four B atoms.},

  doi          = {10.17188/1314097},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1314097

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