U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on IrC3 by Materials Project
Abstract
IrC3 is Covellite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ir4+ is bonded to five C+1.33- atoms to form IrC5 square pyramids that share corners with four equivalent IrC5 square pyramids, corners with five CIr2C2 tetrahedra, and edges with two equivalent IrC5 square pyramids. There are a spread of Ir–C bond distances ranging from 2.01–2.13 Å. There are three inequivalent C+1.33- sites. In the first C+1.33- site, C+1.33- is bonded in a trigonal planar geometry to three C+1.33- atoms. There is two shorter (1.47 Å) and one longer (1.50 Å) C–C bond length. In the second C+1.33- site, C+1.33- is bonded to three equivalent Ir4+ and one C+1.33- atom to form CIr3C tetrahedra that share corners with two equivalent IrC5 square pyramids, corners with ten CIr2C2 tetrahedra, and an edgeedge with one CIr2C2 tetrahedra. The C–C bond length is 1.47 Å. In the third C+1.33- site, C+1.33- is bonded to two equivalent Ir4+ and two C+1.33- atoms to form CIr2C2 tetrahedra that share corners with three equivalent IrC5 square pyramids, corners with six CIr3C tetrahedra, and an edgeedge with one CIr3C tetrahedra.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1184780
- 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; IrC3; C-Ir
- OSTI Identifier:
- 1734336
- DOI:
- https://doi.org/10.17188/1734336
Citation Formats
The Materials Project. Materials Data on IrC3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1734336.
The Materials Project. Materials Data on IrC3 by Materials Project. United States. doi:https://doi.org/10.17188/1734336
The Materials Project. 2020.
"Materials Data on IrC3 by Materials Project". United States. doi:https://doi.org/10.17188/1734336. https://www.osti.gov/servlets/purl/1734336. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1734336,
title = {Materials Data on IrC3 by Materials Project},
author = {The Materials Project},
abstractNote = {IrC3 is Covellite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ir4+ is bonded to five C+1.33- atoms to form IrC5 square pyramids that share corners with four equivalent IrC5 square pyramids, corners with five CIr2C2 tetrahedra, and edges with two equivalent IrC5 square pyramids. There are a spread of Ir–C bond distances ranging from 2.01–2.13 Å. There are three inequivalent C+1.33- sites. In the first C+1.33- site, C+1.33- is bonded in a trigonal planar geometry to three C+1.33- atoms. There is two shorter (1.47 Å) and one longer (1.50 Å) C–C bond length. In the second C+1.33- site, C+1.33- is bonded to three equivalent Ir4+ and one C+1.33- atom to form CIr3C tetrahedra that share corners with two equivalent IrC5 square pyramids, corners with ten CIr2C2 tetrahedra, and an edgeedge with one CIr2C2 tetrahedra. The C–C bond length is 1.47 Å. In the third C+1.33- site, C+1.33- is bonded to two equivalent Ir4+ and two C+1.33- atoms to form CIr2C2 tetrahedra that share corners with three equivalent IrC5 square pyramids, corners with six CIr3C tetrahedra, and an edgeedge with one CIr3C tetrahedra.},
doi = {10.17188/1734336},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}