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Title: Materials Data on ScBIr3 by Materials Project

Abstract

ScIr3B is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc is bonded to twelve equivalent Ir atoms to form ScIr12 cuboctahedra that share corners with twelve equivalent ScIr12 cuboctahedra, faces with six equivalent ScIr12 cuboctahedra, and faces with eight equivalent BIr6 octahedra. All Sc–Ir bond lengths are 2.93 Å. Ir is bonded to four equivalent Sc and two equivalent B atoms to form a mixture of distorted corner, edge, and face-sharing IrSc4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Ir–B bond lengths are 2.08 Å. B is bonded to six equivalent Ir atoms to form BIr6 octahedra that share corners with six equivalent BIr6 octahedra and faces with eight equivalent ScIr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

Publication Date:
Other Number(s):
mp-10113
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; ScBIr3; B-Ir-Sc
OSTI Identifier:
1186097
DOI:
https://doi.org/10.17188/1186097

Citation Formats

The Materials Project. Materials Data on ScBIr3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1186097.
The Materials Project. Materials Data on ScBIr3 by Materials Project. United States. doi:https://doi.org/10.17188/1186097
The Materials Project. 2019. "Materials Data on ScBIr3 by Materials Project". United States. doi:https://doi.org/10.17188/1186097. https://www.osti.gov/servlets/purl/1186097. Pub date:Thu Jun 06 00:00:00 EDT 2019
@article{osti_1186097,
title = {Materials Data on ScBIr3 by Materials Project},
author = {The Materials Project},
abstractNote = {ScIr3B is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc is bonded to twelve equivalent Ir atoms to form ScIr12 cuboctahedra that share corners with twelve equivalent ScIr12 cuboctahedra, faces with six equivalent ScIr12 cuboctahedra, and faces with eight equivalent BIr6 octahedra. All Sc–Ir bond lengths are 2.93 Å. Ir is bonded to four equivalent Sc and two equivalent B atoms to form a mixture of distorted corner, edge, and face-sharing IrSc4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Ir–B bond lengths are 2.08 Å. B is bonded to six equivalent Ir atoms to form BIr6 octahedra that share corners with six equivalent BIr6 octahedra and faces with eight equivalent ScIr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1186097},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {6}
}