Materials Data on MgNiO2 by Materials Project

doi:10.17188/1701277

Title: Materials Data on MgNiO2 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

Authors:: The Materials Project

Publication Date:: Tue Jun 04 00:00:00 EDT 2019

Other Number(s):: mp-1239335

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; MgNiO2; Mg-Ni-O

OSTI Identifier:: 1701277

DOI:: https://doi.org/10.17188/1701277

Citation Formats


                    The Materials Project. Materials Data on MgNiO2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1701277.

Copy to clipboard


                    The Materials Project. Materials Data on MgNiO2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1701277

Copy to clipboard


                    The Materials Project. 2019.  
"Materials Data on MgNiO2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1701277.  https://www.osti.gov/servlets/purl/1701277. Pub date:Tue Jun 04 00:00:00 EDT 2019

Copy to clipboard


                    
@article{osti_1701277,

  title        = {Materials Data on MgNiO2 by Materials Project},

  author       = {The 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          = {10.17188/1701277},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jun 04 00:00:00 EDT 2019},

  month        = {Tue Jun 04 00:00:00 EDT 2019}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1701277

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on MgNiO2 by Materials Project

Dataset The Materials Project

MgNiO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with four equivalent MgO4 tetrahedra, corners with two equivalent NiO5 trigonal bipyramids, edges with two equivalent MgO5 trigonal bipyramids, and a faceface with one NiO5 trigonal bipyramid. There are three shorter (2.04 Å) and two longer (2.11 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twomore »« less
Materials Data on MgNiO2 (SG:2) 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
Materials Data on MgNiO2 by Materials Project

Dataset The Materials Project

MgNiO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with six NiO5 trigonal bipyramids, an edgeedge with one NiO5 trigonal bipyramid, edges with two equivalent MgO5 trigonal bipyramids, and a faceface with one NiO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.02–2.14 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with six NiO5more »« less
Materials Data on MgNiO2 by Materials Project

Dataset The Materials Project

MgNiO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent NiO6 octahedra, edges with six equivalent MgO6 octahedra, and edges with six equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.11 Å. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with six equivalent MgO6 octahedra, and edges with six equivalent NiO6 octahedra. The corner-sharing octahedral tiltmore »« less
Materials Data on LiMg9B20 by Materials Project

Dataset The Materials Project

LiMg9B20 is hexagonal omega structure-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li is bonded to twelve B atoms to form LiB12 cuboctahedra that share edges with twelve MgB12 cuboctahedra and faces with eight MgB12 cuboctahedra. There are a spread of Li–B bond distances ranging from 2.48–2.50 Å. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve B atoms to form MgB12 cuboctahedra that share edges with twelve MgB12 cuboctahedra, faces with two equivalent LiB12 cuboctahedra, and faces with six MgB12 cuboctahedra. There are a spread ofmore »« less

Similar Records