Materials Data on Ir3(CO)8 by Materials Project

doi:10.17188/1281549

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

Dataset
Other Related Research

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:: Fri Jan 11 00:00:00 EST 2019

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

Citation Formats


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

Copy to clipboard


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

Copy to clipboard


                    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

Copy to clipboard


                    
@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         = {Fri Jan 11 00:00:00 EST 2019},

  month        = {Fri Jan 11 00:00:00 EST 2019}

}

Copy to clipboard

Dataset:

View Dataset

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

Save / Share:

Export Metadata

Save to My Library

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on Ir3(CO)8 by Materials Project

Dataset The Materials Project

(Ir)3(CO)8 crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of sixty-four formaldehyde molecules and twenty-four iridium molecules.
Materials Data on Ir3(NCl)10 by Materials Project

Dataset The Materials Project

IrCl6(IrN3Cl2)2(N2)2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four nitrogen molecules, two IrCl6 clusters, and four IrN3Cl2 clusters. In each IrCl6 cluster, Ir4+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Ir–Cl bond distances ranging from 2.29–2.33 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir4+ atom. In the third Cl1- site, Cl1- is bonded in amore »« less
Materials Data on KY(CO)8 by Materials Project

Dataset The Materials Project

KY(CO)8 crystallizes in the tetragonal P4/mcc space group. The structure is two-dimensional and consists of two KY(CO)8 sheets oriented in the (0, 0, 1) direction. K1+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. All K–O bond lengths are 2.92 Å. Y3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. All Y–O bond lengths are 2.39 Å. C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. O2- is bonded in a 1-coordinate geometry to one K1+, one Y3+, and one C+1.50+ atom.
Materials Data on Fe(CoS)8 by Materials Project

Dataset The Materials Project

Fe(CoS)8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Fe2+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with twenty-four equivalent CoS4 tetrahedra. All Fe–S bond lengths are 2.30 Å. Co+1.75+ is bonded to four S2- atoms to form CoS4 tetrahedra that share corners with three equivalent FeS6 octahedra, corners with six equivalent CoS4 tetrahedra, and edges with three equivalent CoS4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are one shorter (2.10 Å) and three longer (2.21 Å) Co–S bond lengths. There are two inequivalent S2- sites. In themore »« less
Materials Data on Co2Hg(CO)8 by Materials Project

Dataset The Materials Project

Co2Hg(CO)8 is BCT5-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Co2Hg(CO)8 clusters. there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to one Hg2+ and four C+1.25+ atoms to form distorted corner-sharing CoHgC4 trigonal pyramids. The Co–Hg bond length is 2.57 Å. There is one shorter (1.76 Å) and three longer (1.78 Å) Co–C bond length. In the second Co2+ site, Co2+ is bonded to one Hg2+ and four C+1.25+ atoms to form distorted corner-sharing CoHgC4 trigonal pyramids. The Co–Hg bond length is 2.58 Å.more »« less

Similar Records