Materials Data on FeO2 by Materials Project

doi:10.17188/1707055

Title: Materials Data on FeO2 by Materials Project

Dataset
Other Related Research

Abstract

FeO2 is trigonal omega-like structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one FeO2 sheet oriented in the (0, 0, 1) direction. Fe is bonded to six equivalent O atoms to form edge-sharing FeO6 octahedra. There are four shorter (1.92 Å) and two longer (2.13 Å) Fe–O bond lengths. O is bonded in a 3-coordinate geometry to three equivalent Fe atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1062652

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; FeO2; Fe-O

OSTI Identifier:: 1707055

DOI:: https://doi.org/10.17188/1707055

Citation Formats


                    The Materials Project. Materials Data on FeO2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1707055.

Copy to clipboard


                    The Materials Project. Materials Data on FeO2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1707055

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on FeO2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1707055.  https://www.osti.gov/servlets/purl/1707055. Pub date:Sat May 02 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1707055,

  title        = {Materials Data on FeO2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {FeO2 is trigonal omega-like structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one FeO2 sheet oriented in the (0, 0, 1) direction. Fe is bonded to six equivalent O atoms to form edge-sharing FeO6 octahedra. There are four shorter (1.92 Å) and two longer (2.13 Å) Fe–O bond lengths. O is bonded in a 3-coordinate geometry to three equivalent Fe atoms.},

  doi          = {10.17188/1707055},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1707055

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on BaCa(FeO2)4 by Materials Project

Dataset The Materials Project

BaCaFe4O8 crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share edges with six equivalent BaO12 cuboctahedra, edges with twelve equivalent FeO4 tetrahedra, and faces with two equivalent CaO6 octahedra. There are six shorter (3.00 Å) and six longer (3.19 Å) Ba–O bond lengths. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with twelve equivalent FeO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. All Ca–O bond lengths are 2.38 Å. Fe3+ is bonded to four O2- atoms tomore »« less
Materials Data on Zn(FeO2)2 by Materials Project

Dataset The Materials Project

ZnFe2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six equivalent FeO6 octahedra. All Fe–O bond lengths are 2.05 Å. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with twelve equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Zn–O bond lengths are 2.00 Å. O2- is bonded to three equivalent Fe3+ and one Zn2+ atom to form a mixture ofmore »« less
Materials Data on Ba(FeO2)2 by Materials Project

Dataset The Materials Project

BaFe2O4 crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are six shorter (2.93 Å) and three longer (3.18 Å) Ba–O bond lengths. Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. There is one shorter (1.87 Å) and three longer (1.90 Å) Fe–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to three equivalent Ba2+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded inmore »« less
Materials Data on Mg(FeO2)2 by Materials Project

Dataset The Materials Project

MgFe2O4 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Mg–O bond distances ranging from 1.99–2.03 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six FeO4 tetrahedra, edges with two MgO6 octahedra, andmore »« less
Materials Data on Sr(FeO2)2 (SG:14) by Materials Project

Dataset The Materials Project

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