Materials Data on LiB12PC by Materials Project

doi:10.17188/1759530

Title: Materials Data on LiB12PC by Materials Project

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Abstract

LiB6CP(B)6 crystallizes in the orthorhombic Ima2 space group. The structure is zero-dimensional and consists of twenty-four boron molecules and four LiB6CP clusters. In each LiB6CP cluster, Li1+ is bonded in a distorted single-bond geometry to one C4- and one P3- atom. The Li–C bond length is 2.74 Å. The Li–P bond length is 2.68 Å. There are four inequivalent B+0.50+ sites. In the first B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.67 Å. In the second B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one P3- atom. The B–P bond length is 1.91 Å. In the third B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.66 Å. In the fourth B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one P3- atom. The B–P bond length is 1.91 Å. C4- is bonded in a tetrahedral geometry to one Li1+, three B+0.50+, and one P3- atom. The C–P bond length is 1.87 Å. P3- is bonded in a 5-coordinate geometry to one Li1+, three B+0.50+, and one C4- atom.

Authors:: The Materials Project

Publication Date:: 2020-09-03

Other Number(s):: mp-1222458

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; LiB12PC; B-C-Li-P

OSTI Identifier:: 1759530

DOI:: https://doi.org/10.17188/1759530

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                    The Materials Project. Materials Data on LiB12PC by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1759530.

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                    The Materials Project. Materials Data on LiB12PC by Materials Project.  United States.  doi:https://doi.org/10.17188/1759530

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                    The Materials Project. 2020.  
"Materials Data on LiB12PC by Materials Project".  United States.  doi:https://doi.org/10.17188/1759530.  https://www.osti.gov/servlets/purl/1759530. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1759530,

  title        = {Materials Data on LiB12PC by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiB6CP(B)6 crystallizes in the orthorhombic Ima2 space group. The structure is zero-dimensional and consists of twenty-four boron molecules and four LiB6CP clusters. In each LiB6CP cluster, Li1+ is bonded in a distorted single-bond geometry to one C4- and one P3- atom. The Li–C bond length is 2.74 Å. The Li–P bond length is 2.68 Å. There are four inequivalent B+0.50+ sites. In the first B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.67 Å. In the second B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one P3- atom. The B–P bond length is 1.91 Å. In the third B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.66 Å. In the fourth B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one P3- atom. The B–P bond length is 1.91 Å. C4- is bonded in a tetrahedral geometry to one Li1+, three B+0.50+, and one P3- atom. The C–P bond length is 1.87 Å. P3- is bonded in a 5-coordinate geometry to one Li1+, three B+0.50+, and one C4- atom.},

  doi          = {10.17188/1759530},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {9}

}

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DOI: https://doi.org/10.17188/1759530

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