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Title: Materials Data on Li7B18O by Materials Project

Abstract

Li7B18O crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are seven inequivalent Li sites. In the first Li site, Li is bonded in a single-bond geometry to six B and one O atom. There are a spread of Li–B bond distances ranging from 2.44–2.62 Å. The Li–O bond length is 1.94 Å. In the second Li site, Li is bonded in a 6-coordinate geometry to sixteen B atoms. There are a spread of Li–B bond distances ranging from 2.41–2.74 Å. In the third Li site, Li is bonded in a linear geometry to two equivalent O atoms. Both Li–O bond lengths are 2.06 Å. In the fourth Li site, Li is bonded in a single-bond geometry to six B and one O atom. There are a spread of Li–B bond distances ranging from 2.35–2.59 Å. The Li–O bond length is 1.89 Å. In the fifth Li site, Li is bonded in a 6-coordinate geometry to eighteen B atoms. There are a spread of Li–B bond distances ranging from 2.45–2.77 Å. In the sixth Li site, Li is bonded in a single-bond geometry to six B and one O atom. There are a spread of Li–B bondmore » distances ranging from 2.54–2.66 Å. The Li–O bond length is 1.97 Å. In the seventh Li site, Li is bonded in a single-bond geometry to eight B and one O atom. There are a spread of Li–B bond distances ranging from 2.43–2.80 Å. The Li–O bond length is 1.92 Å. There are fifteen inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to two Li and five B atoms. There are a spread of B–B bond distances ranging from 1.64–1.77 Å. In the second B site, B is bonded in a 1-coordinate geometry to two equivalent Li and five B atoms. There are a spread of B–B bond distances ranging from 1.68–1.83 Å. In the third B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. There are a spread of B–B bond distances ranging from 1.74–1.83 Å. In the fourth B site, B is bonded in a 7-coordinate geometry to two equivalent Li and five B atoms. There is one shorter (1.68 Å) and one longer (1.73 Å) B–B bond length. In the fifth B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. There are a spread of B–B bond distances ranging from 1.67–1.76 Å. In the sixth B site, B is bonded in a 7-coordinate geometry to four Li and five B atoms. There are a spread of B–B bond distances ranging from 1.73–1.82 Å. In the seventh B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. There is one shorter (1.67 Å) and one longer (1.73 Å) B–B bond length. In the eighth B site, B is bonded in a 7-coordinate geometry to two equivalent Li and five B atoms. There is one shorter (1.73 Å) and two longer (1.76 Å) B–B bond length. In the ninth B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. There are a spread of B–B bond distances ranging from 1.67–1.77 Å. In the tenth B site, B is bonded in a 7-coordinate geometry to two equivalent Li and five B atoms. There is one shorter (1.68 Å) and one longer (1.83 Å) B–B bond length. In the eleventh B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. The B–B bond length is 1.81 Å. In the twelfth B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. The B–B bond length is 1.68 Å. In the thirteenth B site, B is bonded in a 1-coordinate geometry to four Li and five B atoms. The B–B bond length is 1.82 Å. In the fourteenth B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. The B–B bond length is 1.68 Å. In the fifteenth B site, B is bonded in a 1-coordinate geometry to four Li and five B atoms. O is bonded to six Li atoms to form corner-sharing OLi6 octahedra. The corner-sharing octahedral tilt angles are 2°.« less

Authors:
Publication Date:
Other Number(s):
mp-675734
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; Li7B18O; B-Li-O
OSTI Identifier:
1282815
DOI:
https://doi.org/10.17188/1282815

Citation Formats

The Materials Project. Materials Data on Li7B18O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282815.
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The Materials Project. Materials Data on Li7B18O by Materials Project. United States. doi:https://doi.org/10.17188/1282815
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The Materials Project. 2020. "Materials Data on Li7B18O by Materials Project". United States. doi:https://doi.org/10.17188/1282815. https://www.osti.gov/servlets/purl/1282815. Pub date:Sat May 02 00:00:00 EDT 2020
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@article{osti_1282815,
title = {Materials Data on Li7B18O by Materials Project},
author = {The Materials Project},
abstractNote = {Li7B18O crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are seven inequivalent Li sites. In the first Li site, Li is bonded in a single-bond geometry to six B and one O atom. There are a spread of Li–B bond distances ranging from 2.44–2.62 Å. The Li–O bond length is 1.94 Å. In the second Li site, Li is bonded in a 6-coordinate geometry to sixteen B atoms. There are a spread of Li–B bond distances ranging from 2.41–2.74 Å. In the third Li site, Li is bonded in a linear geometry to two equivalent O atoms. Both Li–O bond lengths are 2.06 Å. In the fourth Li site, Li is bonded in a single-bond geometry to six B and one O atom. There are a spread of Li–B bond distances ranging from 2.35–2.59 Å. The Li–O bond length is 1.89 Å. In the fifth Li site, Li is bonded in a 6-coordinate geometry to eighteen B atoms. There are a spread of Li–B bond distances ranging from 2.45–2.77 Å. In the sixth Li site, Li is bonded in a single-bond geometry to six B and one O atom. There are a spread of Li–B bond distances ranging from 2.54–2.66 Å. The Li–O bond length is 1.97 Å. In the seventh Li site, Li is bonded in a single-bond geometry to eight B and one O atom. There are a spread of Li–B bond distances ranging from 2.43–2.80 Å. The Li–O bond length is 1.92 Å. There are fifteen inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to two Li and five B atoms. There are a spread of B–B bond distances ranging from 1.64–1.77 Å. In the second B site, B is bonded in a 1-coordinate geometry to two equivalent Li and five B atoms. There are a spread of B–B bond distances ranging from 1.68–1.83 Å. In the third B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. There are a spread of B–B bond distances ranging from 1.74–1.83 Å. In the fourth B site, B is bonded in a 7-coordinate geometry to two equivalent Li and five B atoms. There is one shorter (1.68 Å) and one longer (1.73 Å) B–B bond length. In the fifth B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. There are a spread of B–B bond distances ranging from 1.67–1.76 Å. In the sixth B site, B is bonded in a 7-coordinate geometry to four Li and five B atoms. There are a spread of B–B bond distances ranging from 1.73–1.82 Å. In the seventh B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. There is one shorter (1.67 Å) and one longer (1.73 Å) B–B bond length. In the eighth B site, B is bonded in a 7-coordinate geometry to two equivalent Li and five B atoms. There is one shorter (1.73 Å) and two longer (1.76 Å) B–B bond length. In the ninth B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. There are a spread of B–B bond distances ranging from 1.67–1.77 Å. In the tenth B site, B is bonded in a 7-coordinate geometry to two equivalent Li and five B atoms. There is one shorter (1.68 Å) and one longer (1.83 Å) B–B bond length. In the eleventh B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. The B–B bond length is 1.81 Å. In the twelfth B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. The B–B bond length is 1.68 Å. In the thirteenth B site, B is bonded in a 1-coordinate geometry to four Li and five B atoms. The B–B bond length is 1.82 Å. In the fourteenth B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. The B–B bond length is 1.68 Å. In the fifteenth B site, B is bonded in a 1-coordinate geometry to four Li and five B atoms. O is bonded to six Li atoms to form corner-sharing OLi6 octahedra. The corner-sharing octahedral tilt angles are 2°.},
doi = {10.17188/1282815},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}
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DOI: https://doi.org/10.17188/1282815
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