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Title: Materials Data on IrC4 by Materials Project

Abstract

IrC4 is Hausmannite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ir4+ is bonded to six C1- atoms to form distorted IrC6 octahedra that share corners with four equivalent IrC6 octahedra and corners with fourteen CIr2C2 tetrahedra. The corner-sharing octahedral tilt angles are 75°. There are a spread of Ir–C bond distances ranging from 2.08–2.46 Å. There are two inequivalent C1- sites. In the first C1- site, C1- is bonded to two equivalent Ir4+ and two equivalent C1- atoms to form CIr2C2 tetrahedra that share corners with two equivalent IrC6 octahedra and corners with fourteen CIr2C2 tetrahedra. The corner-sharing octahedra tilt angles range from 79–83°. There is one shorter (1.47 Å) and one longer (1.48 Å) C–C bond length. In the second C1- site, C1- is bonded to one Ir4+ and three C1- atoms to form CIrC3 tetrahedra that share corners with five equivalent IrC6 octahedra and corners with nine CIr2C2 tetrahedra. The corner-sharing octahedra tilt angles range from 59–77°. The C–C bond length is 1.46 Å.

Publication Date:
Other Number(s):
mp-1079828
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; IrC4; C-Ir
OSTI Identifier:
1685709
DOI:
https://doi.org/10.17188/1685709

Citation Formats

The Materials Project. Materials Data on IrC4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685709.
The Materials Project. Materials Data on IrC4 by Materials Project. United States. doi:https://doi.org/10.17188/1685709
The Materials Project. 2020. "Materials Data on IrC4 by Materials Project". United States. doi:https://doi.org/10.17188/1685709. https://www.osti.gov/servlets/purl/1685709. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1685709,
title = {Materials Data on IrC4 by Materials Project},
author = {The Materials Project},
abstractNote = {IrC4 is Hausmannite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ir4+ is bonded to six C1- atoms to form distorted IrC6 octahedra that share corners with four equivalent IrC6 octahedra and corners with fourteen CIr2C2 tetrahedra. The corner-sharing octahedral tilt angles are 75°. There are a spread of Ir–C bond distances ranging from 2.08–2.46 Å. There are two inequivalent C1- sites. In the first C1- site, C1- is bonded to two equivalent Ir4+ and two equivalent C1- atoms to form CIr2C2 tetrahedra that share corners with two equivalent IrC6 octahedra and corners with fourteen CIr2C2 tetrahedra. The corner-sharing octahedra tilt angles range from 79–83°. There is one shorter (1.47 Å) and one longer (1.48 Å) C–C bond length. In the second C1- site, C1- is bonded to one Ir4+ and three C1- atoms to form CIrC3 tetrahedra that share corners with five equivalent IrC6 octahedra and corners with nine CIr2C2 tetrahedra. The corner-sharing octahedra tilt angles range from 59–77°. The C–C bond length is 1.46 Å.},
doi = {10.17188/1685709},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}