Materials Data on MgO2 by Materials Project

doi:10.17188/1655963

Title: Materials Data on MgO2 by Materials Project

Dataset
Other Related Research

Abstract

MgO2 is Calaverite structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one MgO2 sheet oriented in the (0, 0, 1) direction. Mg is bonded to six equivalent O atoms to form distorted edge-sharing MgO6 octahedra. There are two shorter (2.01 Å) and four longer (2.12 Å) Mg–O bond lengths. O is bonded in a trigonal non-coplanar geometry to three equivalent Mg atoms.

Publication Date:: 2020-05-02

Other Number(s):: mp-1096803

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; Mg-O; MgO2; crystal structure

OSTI Identifier:: 1655963

DOI:: https://doi.org/10.17188/1655963

Citation Formats


                    Materials Data on MgO2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1655963.

Copy to clipboard


                    Materials Data on MgO2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1655963

Copy to clipboard


                    2020.  
"Materials Data on MgO2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1655963.  https://www.osti.gov/servlets/purl/1655963. Pub date:Sat May 02 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1655963,

  title        = {Materials Data on MgO2 by Materials Project},

  
  abstractNote = {MgO2 is Calaverite structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one MgO2 sheet oriented in the (0, 0, 1) direction. Mg is bonded to six equivalent O atoms to form distorted edge-sharing MgO6 octahedra. There are two shorter (2.01 Å) and four longer (2.12 Å) Mg–O bond lengths. O is bonded in a trigonal non-coplanar geometry to three equivalent Mg atoms.},

  doi          = {10.17188/1655963},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1655963

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on MgO2 by Materials Project

Dataset

MgO2 is Pyrite-like structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Mg is bonded to six equivalent O atoms to form MgO6 octahedra that share corners with twelve equivalent MgO6 octahedra and corners with six equivalent OMg3O tetrahedra. The corner-sharing octahedral tilt angles are 69°. All Mg–O bond lengths are 2.11 Å. O is bonded to three equivalent Mg and one O atom to form OMg3O tetrahedra that share corners with three equivalent MgO6 octahedra and corners with fifteen equivalent OMg3O tetrahedra. The corner-sharing octahedral tilt angles are 72°. The O–O bond length is 1.51more » Å.« less
Materials Data on MgO2 by Materials Project

Dataset

MgO2 is Calaverite structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one MgO2 sheet oriented in the (0, 0, 1) direction. Mg is bonded to six equivalent O atoms to form distorted edge-sharing MgO6 octahedra. There are four shorter (2.07 Å) and two longer (2.16 Å) Mg–O bond lengths. O is bonded in a trigonal non-coplanar geometry to three equivalent Mg atoms.
Materials Data on MgO2 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 MgO2 by Materials Project

Dataset

MgO2 is pyrite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded to six equivalent O atoms to form edge-sharing MgO6 octahedra. All Mg–O bond lengths are 2.11 Å. O is bonded in a 4-coordinate geometry to three equivalent Mg and one O atom. The O–O bond length is 1.49 Å.
Materials Data on Be by Materials Project

Dataset

Be is beta Np structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Be is bonded in a 11-coordinate geometry to eleven equivalent Be atoms. There are a spread of Be–Be bond distances ranging from 2.14–2.28 Å.

Similar Records