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Title: Materials Data on Sc57Ir13 by Materials Project

Abstract

Sc57Ir13 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. there are nine inequivalent Sc sites. In the first Sc site, Sc is bonded in a distorted bent 150 degrees geometry to two equivalent Ir atoms. Both Sc–Ir bond lengths are 2.96 Å. In the second Sc site, Sc is bonded in a 2-coordinate geometry to three Ir atoms. There are a spread of Sc–Ir bond distances ranging from 2.98–3.43 Å. In the third Sc site, Sc is bonded in a distorted bent 120 degrees geometry to two equivalent Ir atoms. Both Sc–Ir bond lengths are 2.64 Å. In the fourth Sc site, Sc is bonded in a distorted trigonal planar geometry to three Ir atoms. There are one shorter (2.83 Å) and two longer (2.85 Å) Sc–Ir bond lengths. In the fifth Sc site, Sc is bonded in a distorted linear geometry to two equivalent Ir atoms. Both Sc–Ir bond lengths are 2.93 Å. In the sixth Sc site, Sc is bonded in a single-bond geometry to three Ir atoms. There are one shorter (2.58 Å) and two longer (3.35 Å) Sc–Ir bond lengths. In the seventh Sc site, Sc is bonded in a distorted linear geometrymore » to two Ir atoms. There are one shorter (2.62 Å) and one longer (2.96 Å) Sc–Ir bond lengths. In the eighth Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Ir atoms. There are one shorter (2.92 Å) and one longer (3.05 Å) Sc–Ir bond lengths. In the ninth Sc site, Sc is bonded in a distorted linear geometry to two Ir atoms. There are one shorter (2.62 Å) and one longer (2.99 Å) Sc–Ir bond lengths. There are four inequivalent Ir sites. In the first Ir site, Ir is bonded in a 12-coordinate geometry to twelve Sc atoms. In the second Ir site, Ir is bonded in a cuboctahedral geometry to twelve equivalent Sc atoms. In the third Ir site, Ir is bonded in a cuboctahedral geometry to twelve equivalent Sc atoms. In the fourth Ir site, Ir is bonded in a 9-coordinate geometry to nine Sc atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1201561
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; Sc57Ir13; Ir-Sc
OSTI Identifier:
1738825
DOI:
https://doi.org/10.17188/1738825

Citation Formats

The Materials Project. Materials Data on Sc57Ir13 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1738825.
The Materials Project. Materials Data on Sc57Ir13 by Materials Project. United States. doi:https://doi.org/10.17188/1738825
The Materials Project. 2019. "Materials Data on Sc57Ir13 by Materials Project". United States. doi:https://doi.org/10.17188/1738825. https://www.osti.gov/servlets/purl/1738825. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1738825,
title = {Materials Data on Sc57Ir13 by Materials Project},
author = {The Materials Project},
abstractNote = {Sc57Ir13 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. there are nine inequivalent Sc sites. In the first Sc site, Sc is bonded in a distorted bent 150 degrees geometry to two equivalent Ir atoms. Both Sc–Ir bond lengths are 2.96 Å. In the second Sc site, Sc is bonded in a 2-coordinate geometry to three Ir atoms. There are a spread of Sc–Ir bond distances ranging from 2.98–3.43 Å. In the third Sc site, Sc is bonded in a distorted bent 120 degrees geometry to two equivalent Ir atoms. Both Sc–Ir bond lengths are 2.64 Å. In the fourth Sc site, Sc is bonded in a distorted trigonal planar geometry to three Ir atoms. There are one shorter (2.83 Å) and two longer (2.85 Å) Sc–Ir bond lengths. In the fifth Sc site, Sc is bonded in a distorted linear geometry to two equivalent Ir atoms. Both Sc–Ir bond lengths are 2.93 Å. In the sixth Sc site, Sc is bonded in a single-bond geometry to three Ir atoms. There are one shorter (2.58 Å) and two longer (3.35 Å) Sc–Ir bond lengths. In the seventh Sc site, Sc is bonded in a distorted linear geometry to two Ir atoms. There are one shorter (2.62 Å) and one longer (2.96 Å) Sc–Ir bond lengths. In the eighth Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Ir atoms. There are one shorter (2.92 Å) and one longer (3.05 Å) Sc–Ir bond lengths. In the ninth Sc site, Sc is bonded in a distorted linear geometry to two Ir atoms. There are one shorter (2.62 Å) and one longer (2.99 Å) Sc–Ir bond lengths. There are four inequivalent Ir sites. In the first Ir site, Ir is bonded in a 12-coordinate geometry to twelve Sc atoms. In the second Ir site, Ir is bonded in a cuboctahedral geometry to twelve equivalent Sc atoms. In the third Ir site, Ir is bonded in a cuboctahedral geometry to twelve equivalent Sc atoms. In the fourth Ir site, Ir is bonded in a 9-coordinate geometry to nine Sc atoms.},
doi = {10.17188/1738825},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}