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Title: Materials Data on Nb4B20Mo11 by Materials Project

Abstract

Nb4Mo11B20 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded to twelve B+1.50- atoms to form a mixture of face and edge-sharing NbB12 cuboctahedra. There are a spread of Nb–B bond distances ranging from 2.42–2.49 Å. In the second Nb2+ site, Nb2+ is bonded to twelve B+1.50- atoms to form a mixture of face and edge-sharing NbB12 cuboctahedra. There are eight shorter (2.42 Å) and four longer (2.48 Å) Nb–B bond lengths. There are six inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded in a 7-coordinate geometry to seven B+1.50- atoms. There are a spread of Mo–B bond distances ranging from 2.30–2.54 Å. In the second Mo2+ site, Mo2+ is bonded in a 7-coordinate geometry to seven B+1.50- atoms. There are a spread of Mo–B bond distances ranging from 2.32–2.52 Å. In the third Mo2+ site, Mo2+ is bonded in a 7-coordinate geometry to seven B+1.50- atoms. There are a spread of Mo–B bond distances ranging from 2.31–2.52 Å. In the fourth Mo2+ site, Mo2+ is bonded in a 7-coordinate geometry to seven B+1.50- atoms. There are a spread of Mo–Bmore » bond distances ranging from 2.32–2.51 Å. In the fifth Mo2+ site, Mo2+ is bonded in a 7-coordinate geometry to seven B+1.50- atoms. There are a spread of Mo–B bond distances ranging from 2.32–2.51 Å. In the sixth Mo2+ site, Mo2+ is bonded to twelve B+1.50- atoms to form a mixture of face and edge-sharing MoB12 cuboctahedra. There are eight shorter (2.41 Å) and four longer (2.48 Å) Mo–B bond lengths. There are ten inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Nb2+, five Mo2+, and two equivalent B+1.50- atoms. Both B–B bond lengths are 1.83 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Nb2+, five Mo2+, and two equivalent B+1.50- atoms. Both B–B bond lengths are 1.83 Å. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Nb2+, five equivalent Mo2+, and two equivalent B+1.50- atoms. Both B–B bond lengths are 1.83 Å. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Nb2+, five Mo2+, and two equivalent B+1.50- atoms. Both B–B bond lengths are 1.83 Å. In the fifth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to seven Mo2+ and two equivalent B+1.50- atoms. Both B–B bond lengths are 1.84 Å. In the sixth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Nb2+, two equivalent Mo2+, and three B+1.50- atoms. The B–B bond length is 1.85 Å. In the seventh B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Nb2+, two equivalent Mo2+, and three B+1.50- atoms. The B–B bond length is 1.85 Å. In the eighth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Nb2+, two equivalent Mo2+, and three B+1.50- atoms. In the ninth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Nb2+, two equivalent Mo2+, and three B+1.50- atoms. In the tenth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to six Mo2+ and three B+1.50- atoms. The B–B bond length is 1.81 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-1220650
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; Nb4B20Mo11; B-Mo-Nb
OSTI Identifier:
1719924
DOI:
https://doi.org/10.17188/1719924

Citation Formats

The Materials Project. Materials Data on Nb4B20Mo11 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1719924.
The Materials Project. Materials Data on Nb4B20Mo11 by Materials Project. United States. doi:https://doi.org/10.17188/1719924
The Materials Project. 2019. "Materials Data on Nb4B20Mo11 by Materials Project". United States. doi:https://doi.org/10.17188/1719924. https://www.osti.gov/servlets/purl/1719924. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1719924,
title = {Materials Data on Nb4B20Mo11 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb4Mo11B20 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded to twelve B+1.50- atoms to form a mixture of face and edge-sharing NbB12 cuboctahedra. There are a spread of Nb–B bond distances ranging from 2.42–2.49 Å. In the second Nb2+ site, Nb2+ is bonded to twelve B+1.50- atoms to form a mixture of face and edge-sharing NbB12 cuboctahedra. There are eight shorter (2.42 Å) and four longer (2.48 Å) Nb–B bond lengths. There are six inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded in a 7-coordinate geometry to seven B+1.50- atoms. There are a spread of Mo–B bond distances ranging from 2.30–2.54 Å. In the second Mo2+ site, Mo2+ is bonded in a 7-coordinate geometry to seven B+1.50- atoms. There are a spread of Mo–B bond distances ranging from 2.32–2.52 Å. In the third Mo2+ site, Mo2+ is bonded in a 7-coordinate geometry to seven B+1.50- atoms. There are a spread of Mo–B bond distances ranging from 2.31–2.52 Å. In the fourth Mo2+ site, Mo2+ is bonded in a 7-coordinate geometry to seven B+1.50- atoms. There are a spread of Mo–B bond distances ranging from 2.32–2.51 Å. In the fifth Mo2+ site, Mo2+ is bonded in a 7-coordinate geometry to seven B+1.50- atoms. There are a spread of Mo–B bond distances ranging from 2.32–2.51 Å. In the sixth Mo2+ site, Mo2+ is bonded to twelve B+1.50- atoms to form a mixture of face and edge-sharing MoB12 cuboctahedra. There are eight shorter (2.41 Å) and four longer (2.48 Å) Mo–B bond lengths. There are ten inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Nb2+, five Mo2+, and two equivalent B+1.50- atoms. Both B–B bond lengths are 1.83 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Nb2+, five Mo2+, and two equivalent B+1.50- atoms. Both B–B bond lengths are 1.83 Å. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Nb2+, five equivalent Mo2+, and two equivalent B+1.50- atoms. Both B–B bond lengths are 1.83 Å. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Nb2+, five Mo2+, and two equivalent B+1.50- atoms. Both B–B bond lengths are 1.83 Å. In the fifth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to seven Mo2+ and two equivalent B+1.50- atoms. Both B–B bond lengths are 1.84 Å. In the sixth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Nb2+, two equivalent Mo2+, and three B+1.50- atoms. The B–B bond length is 1.85 Å. In the seventh B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Nb2+, two equivalent Mo2+, and three B+1.50- atoms. The B–B bond length is 1.85 Å. In the eighth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Nb2+, two equivalent Mo2+, and three B+1.50- atoms. In the ninth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Nb2+, two equivalent Mo2+, and three B+1.50- atoms. In the tenth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to six Mo2+ and three B+1.50- atoms. The B–B bond length is 1.81 Å.},
doi = {10.17188/1719924},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}