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Title: Materials Data on Ba(SiIr)2 by Materials Project

Abstract

Ba(IrSi)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Ba–Si bond distances ranging from 3.38–3.53 Å. There are two inequivalent Ir3+ sites. In the first Ir3+ site, Ir3+ is bonded to four Si4- atoms to form a mixture of corner and edge-sharing IrSi4 tetrahedra. There are a spread of Ir–Si bond distances ranging from 2.34–2.44 Å. In the second Ir3+ site, Ir3+ is bonded to four Si4- atoms to form a mixture of distorted corner and edge-sharing IrSi4 tetrahedra. There are three shorter (2.39 Å) and one longer (2.44 Å) Ir–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and four Ir3+ atoms. In the second Si4- site, Si4- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and four Ir3+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-14561
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; Ba(SiIr)2; Ba-Ir-Si
OSTI Identifier:
1190729
DOI:
https://doi.org/10.17188/1190729

Citation Formats

The Materials Project. Materials Data on Ba(SiIr)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1190729.
The Materials Project. Materials Data on Ba(SiIr)2 by Materials Project. United States. doi:https://doi.org/10.17188/1190729
The Materials Project. 2020. "Materials Data on Ba(SiIr)2 by Materials Project". United States. doi:https://doi.org/10.17188/1190729. https://www.osti.gov/servlets/purl/1190729. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1190729,
title = {Materials Data on Ba(SiIr)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba(IrSi)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Ba–Si bond distances ranging from 3.38–3.53 Å. There are two inequivalent Ir3+ sites. In the first Ir3+ site, Ir3+ is bonded to four Si4- atoms to form a mixture of corner and edge-sharing IrSi4 tetrahedra. There are a spread of Ir–Si bond distances ranging from 2.34–2.44 Å. In the second Ir3+ site, Ir3+ is bonded to four Si4- atoms to form a mixture of distorted corner and edge-sharing IrSi4 tetrahedra. There are three shorter (2.39 Å) and one longer (2.44 Å) Ir–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and four Ir3+ atoms. In the second Si4- site, Si4- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and four Ir3+ atoms.},
doi = {10.17188/1190729},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}