Materials Data on MgMnO2 by Materials Project

doi:10.17188/1296395

Title: Materials Data on MgMnO2 by Materials Project

Dataset
Other Related Research

Abstract

MgMnO2 is Caswellsilverite-like structured and crystallizes in the cubic Fd-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 MnO6 octahedra, edges with six equivalent MgO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Mg–O bond lengths are 2.15 Å. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with six equivalent MgO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Mn–O bond lengths are 2.24 Å. O2- is bonded to three equivalent Mg2+ and three equivalent Mn2+ atoms to form a mixture of edge and corner-sharing OMg3Mn3 octahedra. The corner-sharing octahedral tilt angles are 0°.

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-1003856

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; MgMnO2; Mg-Mn-O

OSTI Identifier:: 1296395

DOI:: https://doi.org/10.17188/1296395

Citation Formats


                    The Materials Project. Materials Data on MgMnO2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1296395.

Copy to clipboard


                    The Materials Project. Materials Data on MgMnO2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1296395

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on MgMnO2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1296395.  https://www.osti.gov/servlets/purl/1296395. Pub date:Sun May 03 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1296395,

  title        = {Materials Data on MgMnO2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgMnO2 is Caswellsilverite-like structured and crystallizes in the cubic Fd-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 MnO6 octahedra, edges with six equivalent MgO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Mg–O bond lengths are 2.15 Å. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with six equivalent MgO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Mn–O bond lengths are 2.24 Å. O2- is bonded to three equivalent Mg2+ and three equivalent Mn2+ atoms to form a mixture of edge and corner-sharing OMg3Mn3 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1296395},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1296395

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on MgMnO2 by Materials Project

Dataset The Materials Project

MgMnO2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with four equivalent MnO6 octahedra, corners with eight equivalent MgO6 octahedra, edges with two equivalent MgO6 octahedra, edges with four equivalent MnO6 octahedra, and faces with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are four shorter (2.16 Å) and two longer (2.28 Å) Mg–O bond lengths. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with four equivalentmore »« less
Materials Data on MgMnO2 by Materials Project

Dataset The Materials Project

MgMnO2 is Caswellsilverite-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four MnO6 octahedra, edges with five MnO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.12–2.18 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that sharemore »« less
Materials Data on MgMnO2 (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 MgMnO2 by Materials Project

Dataset The Materials Project

MgMnO2 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 four MgO4 tetrahedra, corners with six MnO5 trigonal bipyramids, an edgeedge with one MnO5 trigonal bipyramid, edges with two equivalent MgO5 trigonal bipyramids, and a faceface with one MnO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.04–2.18 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids thatmore »« less
Materials Data on MgMnO2 by Materials Project

Dataset The Materials Project

MgMnO2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, corners with five equivalent MnO6 octahedra, edges with four equivalent MgO6 octahedra, edges with five equivalent MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–47°. There are a spread of Mg–O bond distances ranging from 2.13–2.24 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra, cornersmore »« less

Similar Records