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Title: Materials Data on LiB13C2 by Materials Project

Abstract

Li(B)6B7C2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of twelve boron molecules, two lithium molecules, and two B7C2 clusters. In each B7C2 cluster, there are seven inequivalent B+0.23+ sites. In the first B+0.23+ site, B+0.23+ is bonded in a single-bond geometry to one C2- atom. The B–C bond length is 1.62 Å. In the second B+0.23+ site, B+0.23+ is bonded in a single-bond geometry to one C2- atom. The B–C bond length is 1.62 Å. In the third B+0.23+ site, B+0.23+ is bonded in a single-bond geometry to one C2- atom. The B–C bond length is 1.62 Å. In the fourth B+0.23+ site, B+0.23+ is bonded in a single-bond geometry to one C2- atom. The B–C bond length is 1.63 Å. In the fifth B+0.23+ site, B+0.23+ is bonded in a single-bond geometry to one C2- atom. The B–C bond length is 1.63 Å. In the sixth B+0.23+ site, B+0.23+ is bonded in a single-bond geometry to one C2- atom. The B–C bond length is 1.63 Å. In the seventh B+0.23+ site, B+0.23+ is bonded in a linear geometry to two C2- atoms. Both B–C bond lengths are 1.42 Å. There are two inequivalentmore » C2- sites. In the first C2- site, C2- is bonded to four B+0.23+ atoms to form corner-sharing CB4 tetrahedra. In the second C2- site, C2- is bonded to four B+0.23+ atoms to form corner-sharing CB4 tetrahedra.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-638070
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; LiB13C2; B-C-Li
OSTI Identifier:
1279760
DOI:
10.17188/1279760

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LiB13C2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1279760.
Persson, Kristin, & Project, Materials. Materials Data on LiB13C2 by Materials Project. United States. doi:10.17188/1279760.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on LiB13C2 by Materials Project". United States. doi:10.17188/1279760. https://www.osti.gov/servlets/purl/1279760. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1279760,
title = {Materials Data on LiB13C2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li(B)6B7C2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of twelve boron molecules, two lithium molecules, and two B7C2 clusters. In each B7C2 cluster, there are seven inequivalent B+0.23+ sites. In the first B+0.23+ site, B+0.23+ is bonded in a single-bond geometry to one C2- atom. The B–C bond length is 1.62 Å. In the second B+0.23+ site, B+0.23+ is bonded in a single-bond geometry to one C2- atom. The B–C bond length is 1.62 Å. In the third B+0.23+ site, B+0.23+ is bonded in a single-bond geometry to one C2- atom. The B–C bond length is 1.62 Å. In the fourth B+0.23+ site, B+0.23+ is bonded in a single-bond geometry to one C2- atom. The B–C bond length is 1.63 Å. In the fifth B+0.23+ site, B+0.23+ is bonded in a single-bond geometry to one C2- atom. The B–C bond length is 1.63 Å. In the sixth B+0.23+ site, B+0.23+ is bonded in a single-bond geometry to one C2- atom. The B–C bond length is 1.63 Å. In the seventh B+0.23+ site, B+0.23+ is bonded in a linear geometry to two C2- atoms. Both B–C bond lengths are 1.42 Å. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded to four B+0.23+ atoms to form corner-sharing CB4 tetrahedra. In the second C2- site, C2- is bonded to four B+0.23+ atoms to form corner-sharing CB4 tetrahedra.},
doi = {10.17188/1279760},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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