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Title: Materials Data on Ir4C5 by Materials Project

Abstract

Ir4C5 crystallizes in the tetragonal P-4c2 space group. The structure is three-dimensional. there are five inequivalent Ir3+ sites. In the first Ir3+ site, Ir3+ is bonded in a 4-coordinate geometry to eight C+2.40- atoms. There are four shorter (2.10 Å) and four longer (2.63 Å) Ir–C bond lengths. In the second Ir3+ site, Ir3+ is bonded to six C+2.40- atoms to form a mixture of edge and corner-sharing IrC6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are four shorter (2.10 Å) and two longer (2.30 Å) Ir–C bond lengths. In the third Ir3+ site, Ir3+ is bonded to six C+2.40- atoms to form a mixture of face, edge, and corner-sharing IrC6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Ir–C bond distances ranging from 2.14–2.20 Å. In the fourth Ir3+ site, Ir3+ is bonded to six C+2.40- atoms to form a mixture of edge and corner-sharing IrC6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Ir–C bond distances ranging from 2.05–2.30 Å. In the fifth Ir3+ site, Ir3+ is bonded to six C+2.40- atoms to form a mixture of distorted face, edge, and corner-sharing IrC6more » pentagonal pyramids. The corner-sharing octahedra tilt angles range from 36–57°. There are a spread of Ir–C bond distances ranging from 2.11–2.20 Å. There are three inequivalent C+2.40- sites. In the first C+2.40- site, C+2.40- is bonded in a distorted pentagonal planar geometry to five Ir3+ atoms. In the second C+2.40- site, C+2.40- is bonded in a distorted pentagonal planar geometry to five Ir3+ atoms. In the third C+2.40- site, C+2.40- is bonded in a 5-coordinate geometry to five Ir3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1197234
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; Ir4C5; C-Ir
OSTI Identifier:
1681496
DOI:
https://doi.org/10.17188/1681496

Citation Formats

The Materials Project. Materials Data on Ir4C5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1681496.
The Materials Project. Materials Data on Ir4C5 by Materials Project. United States. doi:https://doi.org/10.17188/1681496
The Materials Project. 2020. "Materials Data on Ir4C5 by Materials Project". United States. doi:https://doi.org/10.17188/1681496. https://www.osti.gov/servlets/purl/1681496. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1681496,
title = {Materials Data on Ir4C5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ir4C5 crystallizes in the tetragonal P-4c2 space group. The structure is three-dimensional. there are five inequivalent Ir3+ sites. In the first Ir3+ site, Ir3+ is bonded in a 4-coordinate geometry to eight C+2.40- atoms. There are four shorter (2.10 Å) and four longer (2.63 Å) Ir–C bond lengths. In the second Ir3+ site, Ir3+ is bonded to six C+2.40- atoms to form a mixture of edge and corner-sharing IrC6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are four shorter (2.10 Å) and two longer (2.30 Å) Ir–C bond lengths. In the third Ir3+ site, Ir3+ is bonded to six C+2.40- atoms to form a mixture of face, edge, and corner-sharing IrC6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Ir–C bond distances ranging from 2.14–2.20 Å. In the fourth Ir3+ site, Ir3+ is bonded to six C+2.40- atoms to form a mixture of edge and corner-sharing IrC6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Ir–C bond distances ranging from 2.05–2.30 Å. In the fifth Ir3+ site, Ir3+ is bonded to six C+2.40- atoms to form a mixture of distorted face, edge, and corner-sharing IrC6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 36–57°. There are a spread of Ir–C bond distances ranging from 2.11–2.20 Å. There are three inequivalent C+2.40- sites. In the first C+2.40- site, C+2.40- is bonded in a distorted pentagonal planar geometry to five Ir3+ atoms. In the second C+2.40- site, C+2.40- is bonded in a distorted pentagonal planar geometry to five Ir3+ atoms. In the third C+2.40- site, C+2.40- is bonded in a 5-coordinate geometry to five Ir3+ atoms.},
doi = {10.17188/1681496},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}