Materials Data on FeHO2 by Materials Project

doi:10.17188/1698516

Title: Materials Data on FeHO2 by Materials Project

Dataset
Other Related Research

Abstract

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

Publication Date:: 2019-11-16

Other Number(s):: mp-626070

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; Fe-H-O; FeHO2; crystal structure

OSTI Identifier:: 1698516

DOI:: https://doi.org/10.17188/1698516

Citation Formats


                    Materials Data on FeHO2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1698516.

Copy to clipboard


                    Materials Data on FeHO2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1698516

Copy to clipboard


                    2019.  
"Materials Data on FeHO2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1698516.  https://www.osti.gov/servlets/purl/1698516. Pub date:Sat Nov 16 04:00:00 UTC 2019

Copy to clipboard


                    
@article{osti_1698516,

  title        = {Materials Data on FeHO2 by Materials Project},

  
  abstractNote = {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},

  doi          = {10.17188/1698516},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {11}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1698516

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on FeHO2 by Materials Project

Dataset

FeOOH crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of two FeOOH sheets oriented in the (0, 1, 0) direction. Fe3+ is bonded to one H1+ and six O2- atoms to form a mixture of distorted edge and corner-sharing FeHO6 pentagonal bipyramids. The Fe–H bond length is 1.99 Å. There are a spread of Fe–O bond distances ranging from 1.99–2.07 Å. H1+ is bonded in a bent 150 degrees geometry to one Fe3+ and two equivalent O2- atoms. Both H–O bond lengths are 1.37 Å. There are two inequivalent O2- sites. In the first O2-more »« less
Materials Data on FeHO2 by Materials Project

Dataset

FeOOH crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to one H1+ and four O2- atoms. The Fe–H bond length is 2.29 Å. There are a spread of Fe–O bond distances ranging from 2.00–2.09 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and edges with three FeO6 octahedra.more »« less
Materials Data on FeHO2 by Materials Project

Dataset

FeOOH crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with three FeO6 octahedra and edges with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Fe–O bond distances ranging from 1.90–2.17 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four FeO5 trigonal bipyramids and edges with fourmore »« less
Materials Data on FeHO2 by Materials Project

Dataset

FeOOH crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Fe–O bond distances ranging from 2.00–2.14 Å. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Fe3+ and one H1+ atom to form distorted corner-sharing OFe3Hmore »« less
Materials Data on FeHO2 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

Similar Records