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Title: Materials Data on LiB12PC by Materials Project

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.

Publication Date:
Other Number(s):
mp-1222458
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; LiB12PC; B-C-Li-P
OSTI Identifier:
1759530
DOI:
https://doi.org/10.17188/1759530

Citation Formats

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