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Title: Materials Data on LiMg9B20 by Materials Project

Abstract

LiMg9B20 is hexagonal omega structure-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li is bonded to twelve B atoms to form LiB12 cuboctahedra that share edges with twelve MgB12 cuboctahedra and faces with eight MgB12 cuboctahedra. There are a spread of Li–B bond distances ranging from 2.48–2.50 Å. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve B atoms to form MgB12 cuboctahedra that share edges with twelve MgB12 cuboctahedra, faces with two equivalent LiB12 cuboctahedra, and faces with six MgB12 cuboctahedra. There are a spread of Mg–B bond distances ranging from 2.48–2.50 Å. In the second Mg site, Mg is bonded to twelve B atoms to form MgB12 cuboctahedra that share edges with three equivalent LiB12 cuboctahedra, edges with nine MgB12 cuboctahedra, and faces with eight MgB12 cuboctahedra. There are a spread of Mg–B bond distances ranging from 2.49–2.51 Å. In the third Mg site, Mg is bonded to twelve B atoms to form MgB12 cuboctahedra that share an edgeedge with one LiB12 cuboctahedra, edges with eleven MgB12 cuboctahedra, a faceface with one LiB12 cuboctahedra, and faces with seven MgB12 cuboctahedra. There are a spread ofmore » Mg–B bond distances ranging from 2.48–2.51 Å. In the fourth Mg site, Mg is bonded to twelve B atoms to form MgB12 cuboctahedra that share an edgeedge with one LiB12 cuboctahedra, edges with eleven MgB12 cuboctahedra, a faceface with one LiB12 cuboctahedra, and faces with seven MgB12 cuboctahedra. There are a spread of Mg–B bond distances ranging from 2.47–2.51 Å. In the fifth Mg site, Mg is bonded to twelve B atoms to form MgB12 cuboctahedra that share an edgeedge with one LiB12 cuboctahedra, edges with eleven MgB12 cuboctahedra, a faceface with one LiB12 cuboctahedra, and faces with seven MgB12 cuboctahedra. There are a spread of Mg–B bond distances ranging from 2.48–2.52 Å. There are ten inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to one Li, five Mg, and three B atoms. All B–B bond lengths are 1.77 Å. In the second B site, B is bonded in a 9-coordinate geometry to six Mg and three B atoms. Both B–B bond lengths are 1.78 Å. In the third B site, B is bonded in a 9-coordinate geometry to one Li, five Mg, and three B atoms. The B–B bond length is 1.76 Å. In the fourth B site, B is bonded in a 9-coordinate geometry to one Li, five Mg, and three B atoms. All B–B bond lengths are 1.77 Å. In the fifth B site, B is bonded in a 9-coordinate geometry to one Li, five Mg, and three B atoms. In the sixth B site, B is bonded in a 9-coordinate geometry to one Li, five Mg, and three B atoms. There is one shorter (1.75 Å) and one longer (1.79 Å) B–B bond length. In the seventh B site, B is bonded in a 9-coordinate geometry to six Mg and three B atoms. There is one shorter (1.76 Å) and one longer (1.77 Å) B–B bond length. In the eighth B site, B is bonded in a 9-coordinate geometry to one Li, five Mg, and three B atoms. The B–B bond length is 1.78 Å. In the ninth B site, B is bonded in a 9-coordinate geometry to six Mg and three B atoms. The B–B bond length is 1.79 Å. In the tenth B site, B is bonded in a 9-coordinate geometry to six Mg and three B atoms. The B–B bond length is 1.76 Å.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-35040
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; LiMg9B20; B-Li-Mg
OSTI Identifier:
1206931
DOI:
10.17188/1206931

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LiMg9B20 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1206931.
Persson, Kristin, & Project, Materials. Materials Data on LiMg9B20 by Materials Project. United States. doi:10.17188/1206931.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on LiMg9B20 by Materials Project". United States. doi:10.17188/1206931. https://www.osti.gov/servlets/purl/1206931. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1206931,
title = {Materials Data on LiMg9B20 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {LiMg9B20 is hexagonal omega structure-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li is bonded to twelve B atoms to form LiB12 cuboctahedra that share edges with twelve MgB12 cuboctahedra and faces with eight MgB12 cuboctahedra. There are a spread of Li–B bond distances ranging from 2.48–2.50 Å. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve B atoms to form MgB12 cuboctahedra that share edges with twelve MgB12 cuboctahedra, faces with two equivalent LiB12 cuboctahedra, and faces with six MgB12 cuboctahedra. There are a spread of Mg–B bond distances ranging from 2.48–2.50 Å. In the second Mg site, Mg is bonded to twelve B atoms to form MgB12 cuboctahedra that share edges with three equivalent LiB12 cuboctahedra, edges with nine MgB12 cuboctahedra, and faces with eight MgB12 cuboctahedra. There are a spread of Mg–B bond distances ranging from 2.49–2.51 Å. In the third Mg site, Mg is bonded to twelve B atoms to form MgB12 cuboctahedra that share an edgeedge with one LiB12 cuboctahedra, edges with eleven MgB12 cuboctahedra, a faceface with one LiB12 cuboctahedra, and faces with seven MgB12 cuboctahedra. There are a spread of Mg–B bond distances ranging from 2.48–2.51 Å. In the fourth Mg site, Mg is bonded to twelve B atoms to form MgB12 cuboctahedra that share an edgeedge with one LiB12 cuboctahedra, edges with eleven MgB12 cuboctahedra, a faceface with one LiB12 cuboctahedra, and faces with seven MgB12 cuboctahedra. There are a spread of Mg–B bond distances ranging from 2.47–2.51 Å. In the fifth Mg site, Mg is bonded to twelve B atoms to form MgB12 cuboctahedra that share an edgeedge with one LiB12 cuboctahedra, edges with eleven MgB12 cuboctahedra, a faceface with one LiB12 cuboctahedra, and faces with seven MgB12 cuboctahedra. There are a spread of Mg–B bond distances ranging from 2.48–2.52 Å. There are ten inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to one Li, five Mg, and three B atoms. All B–B bond lengths are 1.77 Å. In the second B site, B is bonded in a 9-coordinate geometry to six Mg and three B atoms. Both B–B bond lengths are 1.78 Å. In the third B site, B is bonded in a 9-coordinate geometry to one Li, five Mg, and three B atoms. The B–B bond length is 1.76 Å. In the fourth B site, B is bonded in a 9-coordinate geometry to one Li, five Mg, and three B atoms. All B–B bond lengths are 1.77 Å. In the fifth B site, B is bonded in a 9-coordinate geometry to one Li, five Mg, and three B atoms. In the sixth B site, B is bonded in a 9-coordinate geometry to one Li, five Mg, and three B atoms. There is one shorter (1.75 Å) and one longer (1.79 Å) B–B bond length. In the seventh B site, B is bonded in a 9-coordinate geometry to six Mg and three B atoms. There is one shorter (1.76 Å) and one longer (1.77 Å) B–B bond length. In the eighth B site, B is bonded in a 9-coordinate geometry to one Li, five Mg, and three B atoms. The B–B bond length is 1.78 Å. In the ninth B site, B is bonded in a 9-coordinate geometry to six Mg and three B atoms. The B–B bond length is 1.79 Å. In the tenth B site, B is bonded in a 9-coordinate geometry to six Mg and three B atoms. The B–B bond length is 1.76 Å.},
doi = {10.17188/1206931},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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