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Title: Materials Data on Sc2CuB2Ir5 by Materials Project

Abstract

Sc2Ir5CuB2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to ten Ir and three equivalent B atoms. There are a spread of Sc–Ir bond distances ranging from 2.78–2.95 Å. There are one shorter (2.62 Å) and two longer (2.87 Å) Sc–B bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Sc, two equivalent Cu, and two equivalent B atoms. Both Ir–Cu bond lengths are 2.61 Å. Both Ir–B bond lengths are 2.19 Å. In the second Ir site, Ir is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four equivalent B atoms. All Ir–B bond lengths are 2.27 Å. Cu is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. B is bonded in a 9-coordinate geometry to three equivalent Sc and six Ir atoms.

Authors:
Publication Date:
Other Number(s):
mp-1209000
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; Sc2CuB2Ir5; B-Cu-Ir-Sc
OSTI Identifier:
1705523
DOI:
https://doi.org/10.17188/1705523

Citation Formats

The Materials Project. Materials Data on Sc2CuB2Ir5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1705523.
The Materials Project. Materials Data on Sc2CuB2Ir5 by Materials Project. United States. doi:https://doi.org/10.17188/1705523
The Materials Project. 2020. "Materials Data on Sc2CuB2Ir5 by Materials Project". United States. doi:https://doi.org/10.17188/1705523. https://www.osti.gov/servlets/purl/1705523. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1705523,
title = {Materials Data on Sc2CuB2Ir5 by Materials Project},
author = {The Materials Project},
abstractNote = {Sc2Ir5CuB2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to ten Ir and three equivalent B atoms. There are a spread of Sc–Ir bond distances ranging from 2.78–2.95 Å. There are one shorter (2.62 Å) and two longer (2.87 Å) Sc–B bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Sc, two equivalent Cu, and two equivalent B atoms. Both Ir–Cu bond lengths are 2.61 Å. Both Ir–B bond lengths are 2.19 Å. In the second Ir site, Ir is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four equivalent B atoms. All Ir–B bond lengths are 2.27 Å. Cu is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. B is bonded in a 9-coordinate geometry to three equivalent Sc and six Ir atoms.},
doi = {10.17188/1705523},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}