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Title: Materials Data on IrC4 by Materials Project

Abstract

IrC4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ir4+ is bonded to six C1- atoms to form distorted IrC6 octahedra that share corners with two equivalent IrC6 octahedra, corners with fourteen CIr2C2 tetrahedra, and an edgeedge with one IrC6 octahedra. The corner-sharing octahedral tilt angles are 81°. There are a spread of Ir–C bond distances ranging from 2.09–2.41 Å. There are four inequivalent C1- sites. In the first C1- site, C1- is bonded to two equivalent Ir4+ and two C1- atoms to form CIr2C2 tetrahedra that share corners with three equivalent IrC6 octahedra and corners with thirteen CIr2C2 tetrahedra. The corner-sharing octahedra tilt angles range from 49–73°. There is one shorter (1.47 Å) and one longer (1.52 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 four equivalent IrC6 octahedra and corners with ten CIr2C2 tetrahedra. The corner-sharing octahedra tilt angles range from 65–78°. There is one shorter (1.48 Å) and one longer (1.49 Å) C–C bond length. In the third C1- site, C1- is bonded to one Ir4+ and three C1- atoms to form CIrC3 tetrahedra thatmore » share corners with four equivalent IrC6 octahedra and corners with ten CIr2C2 tetrahedra. The corner-sharing octahedra tilt angles range from 63–75°. The C–C bond length is 1.47 Å. In the fourth C1- site, C1- is bonded to two equivalent Ir4+ and two C1- atoms to form CIr2C2 tetrahedra that share corners with three equivalent IrC6 octahedra, corners with eleven CIrC3 tetrahedra, and an edgeedge with one CIr2C2 tetrahedra. The corner-sharing octahedra tilt angles range from 62–79°.« less

Authors:
Publication Date:
Other Number(s):
mp-1198173
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; IrC4; C-Ir
OSTI Identifier:
1731791
DOI:
https://doi.org/10.17188/1731791

Citation Formats

The Materials Project. Materials Data on IrC4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1731791.
The Materials Project. Materials Data on IrC4 by Materials Project. United States. doi:https://doi.org/10.17188/1731791
The Materials Project. 2019. "Materials Data on IrC4 by Materials Project". United States. doi:https://doi.org/10.17188/1731791. https://www.osti.gov/servlets/purl/1731791. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1731791,
title = {Materials Data on IrC4 by Materials Project},
author = {The Materials Project},
abstractNote = {IrC4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ir4+ is bonded to six C1- atoms to form distorted IrC6 octahedra that share corners with two equivalent IrC6 octahedra, corners with fourteen CIr2C2 tetrahedra, and an edgeedge with one IrC6 octahedra. The corner-sharing octahedral tilt angles are 81°. There are a spread of Ir–C bond distances ranging from 2.09–2.41 Å. There are four inequivalent C1- sites. In the first C1- site, C1- is bonded to two equivalent Ir4+ and two C1- atoms to form CIr2C2 tetrahedra that share corners with three equivalent IrC6 octahedra and corners with thirteen CIr2C2 tetrahedra. The corner-sharing octahedra tilt angles range from 49–73°. There is one shorter (1.47 Å) and one longer (1.52 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 four equivalent IrC6 octahedra and corners with ten CIr2C2 tetrahedra. The corner-sharing octahedra tilt angles range from 65–78°. There is one shorter (1.48 Å) and one longer (1.49 Å) C–C bond length. In the third C1- site, C1- is bonded to one Ir4+ and three C1- atoms to form CIrC3 tetrahedra that share corners with four equivalent IrC6 octahedra and corners with ten CIr2C2 tetrahedra. The corner-sharing octahedra tilt angles range from 63–75°. The C–C bond length is 1.47 Å. In the fourth C1- site, C1- is bonded to two equivalent Ir4+ and two C1- atoms to form CIr2C2 tetrahedra that share corners with three equivalent IrC6 octahedra, corners with eleven CIrC3 tetrahedra, and an edgeedge with one CIr2C2 tetrahedra. The corner-sharing octahedra tilt angles range from 62–79°.},
doi = {10.17188/1731791},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}