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Title: Materials Data on ScNb2B2Ru5 by Materials Project

Abstract

ScNb2Ru5B2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Sc is bonded in a 7-coordinate geometry to ten Ru and three B atoms. There are a spread of Sc–Ru bond distances ranging from 2.79–3.01 Å. There are one shorter (2.72 Å) and two longer (2.84 Å) Sc–B bond lengths. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a body-centered cubic geometry to eight Ru atoms. There are four shorter (2.65 Å) and four longer (2.66 Å) Nb–Ru bond lengths. In the second Nb site, Nb is bonded in a 11-coordinate geometry to ten Ru and three B atoms. There are six shorter (2.82 Å) and four longer (2.93 Å) Nb–Ru bond lengths. There are one shorter (2.73 Å) and two longer (2.88 Å) Nb–B bond lengths. There are four inequivalent Ru sites. In the first 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 2.24 Å. In the second Ru site, Ru is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four equivalent B atoms. All Ru–B bond lengths are 2.21 Å.more » In the third Ru site, Ru is bonded in a 8-coordinate geometry to two equivalent Sc, four Nb, and two equivalent B atoms. Both Ru–B bond lengths are 2.20 Å. In the fourth Ru site, Ru is bonded in a 8-coordinate geometry to two equivalent Sc, four Nb, and two equivalent B atoms. Both Ru–B bond lengths are 2.22 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to one Sc, two equivalent Nb, and six Ru atoms. In the second B site, B is bonded in a 9-coordinate geometry to two equivalent Sc, one Nb, and six Ru atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1219294
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; ScNb2B2Ru5; B-Nb-Ru-Sc
OSTI Identifier:
1733089
DOI:
https://doi.org/10.17188/1733089

Citation Formats

The Materials Project. Materials Data on ScNb2B2Ru5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1733089.
The Materials Project. Materials Data on ScNb2B2Ru5 by Materials Project. United States. doi:https://doi.org/10.17188/1733089
The Materials Project. 2020. "Materials Data on ScNb2B2Ru5 by Materials Project". United States. doi:https://doi.org/10.17188/1733089. https://www.osti.gov/servlets/purl/1733089. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1733089,
title = {Materials Data on ScNb2B2Ru5 by Materials Project},
author = {The Materials Project},
abstractNote = {ScNb2Ru5B2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Sc is bonded in a 7-coordinate geometry to ten Ru and three B atoms. There are a spread of Sc–Ru bond distances ranging from 2.79–3.01 Å. There are one shorter (2.72 Å) and two longer (2.84 Å) Sc–B bond lengths. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a body-centered cubic geometry to eight Ru atoms. There are four shorter (2.65 Å) and four longer (2.66 Å) Nb–Ru bond lengths. In the second Nb site, Nb is bonded in a 11-coordinate geometry to ten Ru and three B atoms. There are six shorter (2.82 Å) and four longer (2.93 Å) Nb–Ru bond lengths. There are one shorter (2.73 Å) and two longer (2.88 Å) Nb–B bond lengths. There are four inequivalent Ru sites. In the first 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 2.24 Å. In the second Ru site, Ru is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four equivalent B atoms. All Ru–B bond lengths are 2.21 Å. In the third Ru site, Ru is bonded in a 8-coordinate geometry to two equivalent Sc, four Nb, and two equivalent B atoms. Both Ru–B bond lengths are 2.20 Å. In the fourth Ru site, Ru is bonded in a 8-coordinate geometry to two equivalent Sc, four Nb, and two equivalent B atoms. Both Ru–B bond lengths are 2.22 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to one Sc, two equivalent Nb, and six Ru atoms. In the second B site, B is bonded in a 9-coordinate geometry to two equivalent Sc, one Nb, and six Ru atoms.},
doi = {10.17188/1733089},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}