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Title: Materials Data on Nb3B2Ru5 by Materials Project

Abstract

Nb3Ru5B2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 11-coordinate geometry to two equivalent Nb, ten Ru, and three B atoms. Both Nb–Nb bond lengths are 3.02 Å. There are a spread of Nb–Ru bond distances ranging from 2.80–2.96 Å. There are one shorter (2.71 Å) and two longer (2.87 Å) Nb–B bond lengths. In the second Nb site, Nb is bonded in a 11-coordinate geometry to two equivalent Nb, ten Ru, and three B atoms. Both Nb–Nb bond lengths are 3.02 Å. There are a spread of Nb–Ru bond distances ranging from 2.80–2.96 Å. There are one shorter (2.71 Å) and two longer (2.87 Å) Nb–B bond lengths. In the third Nb site, Nb is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Nb–Ru bond lengths are 2.65 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to six Nb and two equivalent B atoms. Both Ru–B bond lengths are 2.19 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to fourmore » equivalent Nb and four equivalent B atoms. All Ru–B bond lengths are 2.22 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three Nb and six Ru atoms. In the second B site, B is bonded in a 6-coordinate geometry to three Nb and six Ru atoms. There are four shorter (2.19 Å) and two longer (2.22 Å) B–Ru bond lengths.« less

Authors:
Publication Date:
Other Number(s):
mp-1189385
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; Nb3B2Ru5; B-Nb-Ru
OSTI Identifier:
1652705
DOI:
https://doi.org/10.17188/1652705

Citation Formats

The Materials Project. Materials Data on Nb3B2Ru5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1652705.
The Materials Project. Materials Data on Nb3B2Ru5 by Materials Project. United States. doi:https://doi.org/10.17188/1652705
The Materials Project. 2020. "Materials Data on Nb3B2Ru5 by Materials Project". United States. doi:https://doi.org/10.17188/1652705. https://www.osti.gov/servlets/purl/1652705. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1652705,
title = {Materials Data on Nb3B2Ru5 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb3Ru5B2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 11-coordinate geometry to two equivalent Nb, ten Ru, and three B atoms. Both Nb–Nb bond lengths are 3.02 Å. There are a spread of Nb–Ru bond distances ranging from 2.80–2.96 Å. There are one shorter (2.71 Å) and two longer (2.87 Å) Nb–B bond lengths. In the second Nb site, Nb is bonded in a 11-coordinate geometry to two equivalent Nb, ten Ru, and three B atoms. Both Nb–Nb bond lengths are 3.02 Å. There are a spread of Nb–Ru bond distances ranging from 2.80–2.96 Å. There are one shorter (2.71 Å) and two longer (2.87 Å) Nb–B bond lengths. In the third Nb site, Nb is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Nb–Ru bond lengths are 2.65 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to six Nb and two equivalent B atoms. Both Ru–B bond lengths are 2.19 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to four equivalent Nb and four equivalent B atoms. All Ru–B bond lengths are 2.22 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three Nb and six Ru atoms. In the second B site, B is bonded in a 6-coordinate geometry to three Nb and six Ru atoms. There are four shorter (2.19 Å) and two longer (2.22 Å) B–Ru bond lengths.},
doi = {10.17188/1652705},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}