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Title: Materials Data on Ir3(CO)8 by Materials Project

Abstract

(IrCO)2Ir(CO)2(CO)4 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of sixteen formaldehyde molecules, four Ir(CO)2 clusters, and eight IrCO clusters. In each Ir(CO)2 cluster, Ir+3.33+ is bonded in a bent 150 degrees geometry to two C+0.75+ atoms. There is one shorter (1.66 Å) and one longer (1.70 Å) Ir–C bond length. There are two inequivalent C+0.75+ sites. In the first C+0.75+ site, C+0.75+ is bonded in a bent 120 degrees geometry to one Ir+3.33+ and one O2- atom. The C–O bond length is 0.97 Å. In the second C+0.75+ site, C+0.75+ is bonded in a distorted bent 120 degrees geometry to one Ir+3.33+ and one O2- atom. The C–O bond length is 1.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.75+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.75+ atom. In each IrCO cluster, Ir+3.33+ is bonded in a single-bond geometry to one C+0.75+ atom. The Ir–C bond length is 1.47 Å. C+0.75+ is bonded in a linear geometry to one Ir+3.33+ and one O2- atom. The C–O bond length is 0.90 Å.more » O2- is bonded in a single-bond geometry to one C+0.75+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-667545
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; Ir3(CO)8; C-Ir-O
OSTI Identifier:
1281549
DOI:
10.17188/1281549

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ir3(CO)8 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1281549.
Persson, Kristin, & Project, Materials. Materials Data on Ir3(CO)8 by Materials Project. United States. doi:10.17188/1281549.
Persson, Kristin, and Project, Materials. 2019. "Materials Data on Ir3(CO)8 by Materials Project". United States. doi:10.17188/1281549. https://www.osti.gov/servlets/purl/1281549. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1281549,
title = {Materials Data on Ir3(CO)8 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {(IrCO)2Ir(CO)2(CO)4 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of sixteen formaldehyde molecules, four Ir(CO)2 clusters, and eight IrCO clusters. In each Ir(CO)2 cluster, Ir+3.33+ is bonded in a bent 150 degrees geometry to two C+0.75+ atoms. There is one shorter (1.66 Å) and one longer (1.70 Å) Ir–C bond length. There are two inequivalent C+0.75+ sites. In the first C+0.75+ site, C+0.75+ is bonded in a bent 120 degrees geometry to one Ir+3.33+ and one O2- atom. The C–O bond length is 0.97 Å. In the second C+0.75+ site, C+0.75+ is bonded in a distorted bent 120 degrees geometry to one Ir+3.33+ and one O2- atom. The C–O bond length is 1.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.75+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.75+ atom. In each IrCO cluster, Ir+3.33+ is bonded in a single-bond geometry to one C+0.75+ atom. The Ir–C bond length is 1.47 Å. C+0.75+ is bonded in a linear geometry to one Ir+3.33+ and one O2- atom. The C–O bond length is 0.90 Å. O2- is bonded in a single-bond geometry to one C+0.75+ atom.},
doi = {10.17188/1281549},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}

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