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Title: Materials Data on ScB4Ir3 by Materials Project

Abstract

ScIr3B4 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Sc3+ is bonded in a 9-coordinate geometry to nine equivalent B3- atoms. There are three shorter (2.60 Å) and six longer (2.61 Å) Sc–B bond lengths. Ir3+ is bonded in a 6-coordinate geometry to six B3- atoms. There are a spread of Ir–B bond distances ranging from 2.16–2.44 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to three equivalent Sc3+, four equivalent Ir3+, and two equivalent B3- atoms. Both B–B bond lengths are 2.17 Å. In the second B3- site, B3- is bonded in a body-centered cubic geometry to six equivalent Ir3+ and two equivalent B3- atoms. Both B–B bond lengths are 1.73 Å.

Publication Date:
Other Number(s):
mp-10114
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; ScB4Ir3; B-Ir-Sc
OSTI Identifier:
1186098
DOI:
https://doi.org/10.17188/1186098

Citation Formats

The Materials Project. Materials Data on ScB4Ir3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1186098.
The Materials Project. Materials Data on ScB4Ir3 by Materials Project. United States. doi:https://doi.org/10.17188/1186098
The Materials Project. 2020. "Materials Data on ScB4Ir3 by Materials Project". United States. doi:https://doi.org/10.17188/1186098. https://www.osti.gov/servlets/purl/1186098. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1186098,
title = {Materials Data on ScB4Ir3 by Materials Project},
author = {The Materials Project},
abstractNote = {ScIr3B4 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Sc3+ is bonded in a 9-coordinate geometry to nine equivalent B3- atoms. There are three shorter (2.60 Å) and six longer (2.61 Å) Sc–B bond lengths. Ir3+ is bonded in a 6-coordinate geometry to six B3- atoms. There are a spread of Ir–B bond distances ranging from 2.16–2.44 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to three equivalent Sc3+, four equivalent Ir3+, and two equivalent B3- atoms. Both B–B bond lengths are 2.17 Å. In the second B3- site, B3- is bonded in a body-centered cubic geometry to six equivalent Ir3+ and two equivalent B3- atoms. Both B–B bond lengths are 1.73 Å.},
doi = {10.17188/1186098},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}