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Title: Materials Data on Nb5Cr(B2Ru5)2 by Materials Project

Abstract

Nb5Cr(Ru5B2)2 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. there are four inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to two equivalent Nb, ten Ru, and three B atoms. Both Nb–Nb bond lengths are 2.99 Å. There are a spread of Nb–Ru bond distances ranging from 2.79–2.97 Å. There are a spread of Nb–B bond distances ranging from 2.68–2.92 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to two equivalent Nb, ten Ru, and three B atoms. Both Nb–Nb bond lengths are 2.99 Å. There are a spread of Nb–Ru bond distances ranging from 2.79–2.97 Å. There are a spread of Nb–B bond distances ranging from 2.68–2.92 Å. In the third Nb site, Nb is bonded in a 12-coordinate geometry to two equivalent Nb, ten Ru, and three B atoms. Both Nb–Nb bond lengths are 2.99 Å. There are a spread of Nb–Ru bond distances ranging from 2.79–2.97 Å. There are a spread of Nb–B bond distances ranging from 2.68–2.92 Å. In the fourth Nb site, Nb is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Nb–Ru bond lengths aremore » 2.65 Å. Cr is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Cr–Ru bond lengths are 2.59 Å. There are three inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to four Nb, two equivalent Cr, 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 six Nb and two equivalent B atoms. Both Ru–B bond lengths are 2.18 Å. In the third Ru site, Ru is bonded in a 8-coordinate geometry to four Nb and four equivalent B atoms. All Ru–B bond lengths are 2.21 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. Both B–Ru bond lengths are 2.18 Å. In the second B site, B is bonded in a 6-coordinate geometry to three Nb and six Ru atoms. There are two shorter (2.19 Å) and two longer (2.21 Å) B–Ru bond lengths.« less

Authors:
Publication Date:
Other Number(s):
mp-1220514
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; Nb5Cr(B2Ru5)2; B-Cr-Nb-Ru
OSTI Identifier:
1732941
DOI:
https://doi.org/10.17188/1732941

Citation Formats

The Materials Project. Materials Data on Nb5Cr(B2Ru5)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1732941.
The Materials Project. Materials Data on Nb5Cr(B2Ru5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1732941
The Materials Project. 2019. "Materials Data on Nb5Cr(B2Ru5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1732941. https://www.osti.gov/servlets/purl/1732941. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1732941,
title = {Materials Data on Nb5Cr(B2Ru5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb5Cr(Ru5B2)2 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. there are four inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to two equivalent Nb, ten Ru, and three B atoms. Both Nb–Nb bond lengths are 2.99 Å. There are a spread of Nb–Ru bond distances ranging from 2.79–2.97 Å. There are a spread of Nb–B bond distances ranging from 2.68–2.92 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to two equivalent Nb, ten Ru, and three B atoms. Both Nb–Nb bond lengths are 2.99 Å. There are a spread of Nb–Ru bond distances ranging from 2.79–2.97 Å. There are a spread of Nb–B bond distances ranging from 2.68–2.92 Å. In the third Nb site, Nb is bonded in a 12-coordinate geometry to two equivalent Nb, ten Ru, and three B atoms. Both Nb–Nb bond lengths are 2.99 Å. There are a spread of Nb–Ru bond distances ranging from 2.79–2.97 Å. There are a spread of Nb–B bond distances ranging from 2.68–2.92 Å. In the fourth 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. Cr is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Cr–Ru bond lengths are 2.59 Å. There are three inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to four Nb, two equivalent Cr, 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 six Nb and two equivalent B atoms. Both Ru–B bond lengths are 2.18 Å. In the third Ru site, Ru is bonded in a 8-coordinate geometry to four Nb and four equivalent B atoms. All Ru–B bond lengths are 2.21 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. Both B–Ru bond lengths are 2.18 Å. In the second B site, B is bonded in a 6-coordinate geometry to three Nb and six Ru atoms. There are two shorter (2.19 Å) and two longer (2.21 Å) B–Ru bond lengths.},
doi = {10.17188/1732941},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}