Materials Data on Ir3(CO)8 by Materials Project

doi:10.17188/1281549

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

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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 »« less

Authors:: The Materials Project

Publication Date:: 2019-01-11

Other Number(s):: mp-667545

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; Ir3(CO)8; C-Ir-O

OSTI Identifier:: 1281549

DOI:: https://doi.org/10.17188/1281549

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                    The Materials Project. Materials Data on Ir3(CO)8 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1281549.

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                    The Materials Project. Materials Data on Ir3(CO)8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1281549

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                    The Materials Project. 2019.  
"Materials Data on Ir3(CO)8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1281549.  https://www.osti.gov/servlets/purl/1281549. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1281549,

  title        = {Materials Data on Ir3(CO)8 by Materials Project},

  author       = {The Materials Project},

  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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