Materials Data on Fe(CO)5 by Materials Project

doi:10.17188/1751688

Title: Materials Data on Fe(CO)5 by Materials Project

Dataset
Other Related Research

Abstract

Fe(CO)5 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of twenty formaldehyde molecules and four iron molecules.

Publication Date:: 2020-05-03

Other Number(s):: mp-1192328

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; C-Fe-O; Fe(CO)5; crystal structure

OSTI Identifier:: 1751688

DOI:: https://doi.org/10.17188/1751688

Citation Formats


                    Materials Data on Fe(CO)5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1751688.

Copy to clipboard


                    Materials Data on Fe(CO)5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1751688

Copy to clipboard


                    2020.  
"Materials Data on Fe(CO)5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1751688.  https://www.osti.gov/servlets/purl/1751688. Pub date:Sun May 03 04:00:00 UTC 2020

Copy to clipboard


                    
@article{osti_1751688,

  title        = {Materials Data on Fe(CO)5 by Materials Project},

  
  abstractNote = {Fe(CO)5 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of twenty formaldehyde molecules and four iron molecules.},

  doi          = {10.17188/1751688},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1751688

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Fe(CO)5 by Materials Project

Dataset

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Materials Data on Fe(CO)5 (SG:15) by Materials Project

Dataset

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Materials Data on Fe(CO)6 by Materials Project

Dataset

FeO2(C)4(CO2)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of four carbon dioxide molecules; two C ribbons oriented in the (1, 0, 0) direction; and two FeO2 ribbons oriented in the (1, 0, 0) direction. In each C ribbon, C+1.50+ is bonded in a distorted linear geometry to two equivalent C+1.50+ atoms. There is one shorter (1.25 Å) and one longer (1.35 Å) C–C bond length. In each FeO2 ribbon, Fe3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Fe–O bond lengths are 1.91 Å. O2- is bonded in a distortedmore »« less
Materials Data on Fe(CoS)8 by Materials Project

Dataset

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 Fe(PO3)5 by Materials Project

Dataset

Fe(PO3)5 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Fe(PO3)5 sheet oriented in the (0, 0, 1) direction. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.05 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–49°. Theremore »« less

Similar Records