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Title: Materials Data on IrC2 by Materials Project

Abstract

IrC2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six C2- atoms to form distorted IrC6 octahedra that share corners with two equivalent CIr3C tetrahedra and edges with two equivalent IrC6 octahedra. There are a spread of Ir–C bond distances ranging from 2.08–2.17 Å. In the second Ir4+ site, Ir4+ is bonded in a 6-coordinate geometry to six C2- atoms. There are a spread of Ir–C bond distances ranging from 2.13–2.24 Å. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded in a 4-coordinate geometry to three Ir4+ and one C2- atom. The C–C bond length is 1.35 Å. In the second C2- site, C2- is bonded to three Ir4+ and one C2- atom to form CIr3C tetrahedra that share a cornercorner with one IrC6 octahedra, corners with five equivalent CIr3C tetrahedra, and an edgeedge with one CIr3C tetrahedra. The corner-sharing octahedral tilt angles are 82°. The C–C bond length is 1.40 Å.

Authors:
Publication Date:
Other Number(s):
mp-1191686
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; IrC2; C-Ir
OSTI Identifier:
1718755
DOI:
https://doi.org/10.17188/1718755

Citation Formats

The Materials Project. Materials Data on IrC2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1718755.
The Materials Project. Materials Data on IrC2 by Materials Project. United States. doi:https://doi.org/10.17188/1718755
The Materials Project. 2020. "Materials Data on IrC2 by Materials Project". United States. doi:https://doi.org/10.17188/1718755. https://www.osti.gov/servlets/purl/1718755. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1718755,
title = {Materials Data on IrC2 by Materials Project},
author = {The Materials Project},
abstractNote = {IrC2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six C2- atoms to form distorted IrC6 octahedra that share corners with two equivalent CIr3C tetrahedra and edges with two equivalent IrC6 octahedra. There are a spread of Ir–C bond distances ranging from 2.08–2.17 Å. In the second Ir4+ site, Ir4+ is bonded in a 6-coordinate geometry to six C2- atoms. There are a spread of Ir–C bond distances ranging from 2.13–2.24 Å. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded in a 4-coordinate geometry to three Ir4+ and one C2- atom. The C–C bond length is 1.35 Å. In the second C2- site, C2- is bonded to three Ir4+ and one C2- atom to form CIr3C tetrahedra that share a cornercorner with one IrC6 octahedra, corners with five equivalent CIr3C tetrahedra, and an edgeedge with one CIr3C tetrahedra. The corner-sharing octahedral tilt angles are 82°. The C–C bond length is 1.40 Å.},
doi = {10.17188/1718755},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}