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Title: Materials Data on Nb3B4 by Materials Project

Abstract

Nb3B4 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 edge and face-sharing NbB12 cuboctahedra. There are eight shorter (2.47 Å) and four longer (2.51 Å) Nb–B bond lengths. In the second Nb2+ site, Nb2+ is bonded in a 7-coordinate geometry to seven B+1.50- atoms. There are a spread of Nb–B bond distances ranging from 2.39–2.59 Å. There are two inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to seven Nb2+ and two equivalent B+1.50- atoms. Both B–B bond lengths are 1.85 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to six Nb2+ and three B+1.50- atoms. The B–B bond length is 1.82 Å.

Publication Date:
Other Number(s):
mp-10255
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; Nb3B4; B-Nb
OSTI Identifier:
1186851
DOI:
https://doi.org/10.17188/1186851

Citation Formats

The Materials Project. Materials Data on Nb3B4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1186851.
The Materials Project. Materials Data on Nb3B4 by Materials Project. United States. doi:https://doi.org/10.17188/1186851
The Materials Project. 2020. "Materials Data on Nb3B4 by Materials Project". United States. doi:https://doi.org/10.17188/1186851. https://www.osti.gov/servlets/purl/1186851. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1186851,
title = {Materials Data on Nb3B4 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb3B4 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 edge and face-sharing NbB12 cuboctahedra. There are eight shorter (2.47 Å) and four longer (2.51 Å) Nb–B bond lengths. In the second Nb2+ site, Nb2+ is bonded in a 7-coordinate geometry to seven B+1.50- atoms. There are a spread of Nb–B bond distances ranging from 2.39–2.59 Å. There are two inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to seven Nb2+ and two equivalent B+1.50- atoms. Both B–B bond lengths are 1.85 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to six Nb2+ and three B+1.50- atoms. The B–B bond length is 1.82 Å.},
doi = {10.17188/1186851},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}