U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Publication Date:
- Other Number(s):
- mp-1220650
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; B-Mo-Nb; Nb4B20Mo11; crystal structure
- OSTI Identifier:
- 1719924
- DOI:
- https://doi.org/10.17188/1719924
Citation Formats
Materials Data on Nb4B20Mo11 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1719924.
Materials Data on Nb4B20Mo11 by Materials Project. United States. doi:https://doi.org/10.17188/1719924
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:Fri Jan 11 23:00:00 EST 2019
@article{osti_1719924,
title = {Materials Data on Nb4B20Mo11 by 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}
}