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Title: Materials Data on Fe(B2Mo)2 by Materials Project

Abstract

Fe(MoB2)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to twelve B+1.50- atoms to form a mixture of edge and face-sharing MoB12 cuboctahedra. There are a spread of Mo–B bond distances ranging from 2.36–2.48 Å. In the second Mo2+ site, Mo2+ is bonded in a 7-coordinate geometry to seven B+1.50- atoms. All Mo–B bond lengths are 2.27 Å. Fe2+ is bonded in a 7-coordinate geometry to seven B+1.50- atoms. There are a spread of Fe–B bond distances ranging from 2.09–2.45 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to three Mo2+, four equivalent Fe2+, and two equivalent B+1.50- atoms. Both B–B bond lengths are 1.78 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to six Mo2+, one Fe2+, 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 four equivalent Mo2+, two equivalent Fe2+, and three B+1.50- atoms. The B–B bond length is 1.84 Å. In the fourth B+1.50- site, B+1.50- ismore » bonded in a 9-coordinate geometry to six Mo2+ and three B+1.50- atoms.« less

Publication Date:
Other Number(s):
mp-1225198
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; Fe(B2Mo)2; B-Fe-Mo
OSTI Identifier:
1662221
DOI:
https://doi.org/10.17188/1662221

Citation Formats

The Materials Project. Materials Data on Fe(B2Mo)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1662221.
The Materials Project. Materials Data on Fe(B2Mo)2 by Materials Project. United States. doi:https://doi.org/10.17188/1662221
The Materials Project. 2019. "Materials Data on Fe(B2Mo)2 by Materials Project". United States. doi:https://doi.org/10.17188/1662221. https://www.osti.gov/servlets/purl/1662221. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1662221,
title = {Materials Data on Fe(B2Mo)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe(MoB2)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to twelve B+1.50- atoms to form a mixture of edge and face-sharing MoB12 cuboctahedra. There are a spread of Mo–B bond distances ranging from 2.36–2.48 Å. In the second Mo2+ site, Mo2+ is bonded in a 7-coordinate geometry to seven B+1.50- atoms. All Mo–B bond lengths are 2.27 Å. Fe2+ is bonded in a 7-coordinate geometry to seven B+1.50- atoms. There are a spread of Fe–B bond distances ranging from 2.09–2.45 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to three Mo2+, four equivalent Fe2+, and two equivalent B+1.50- atoms. Both B–B bond lengths are 1.78 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to six Mo2+, one Fe2+, 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 four equivalent Mo2+, two equivalent Fe2+, and three B+1.50- atoms. The B–B bond length is 1.84 Å. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to six Mo2+ and three B+1.50- atoms.},
doi = {10.17188/1662221},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}