Materials Data on MnCoS by Materials Project

doi:10.17188/1325143

Title: Materials Data on MnCoS by Materials Project

Dataset
Other Related Research

Abstract

CoMnS is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn is bonded in a 10-coordinate geometry to four equivalent Co and six equivalent S atoms. All Mn–Co bond lengths are 2.36 Å. All Mn–S bond lengths are 2.72 Å. Co is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent S atoms. All Co–S bond lengths are 2.36 Å. S is bonded in a 4-coordinate geometry to six equivalent Mn and four equivalent Co atoms.

Publication Date:: 2020-07-24

Other Number(s):: mp-1008876

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; Co-Mn-S; MnCoS; crystal structure

OSTI Identifier:: 1325143

DOI:: https://doi.org/10.17188/1325143

Citation Formats


                    Materials Data on MnCoS by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1325143.

Copy to clipboard


                    Materials Data on MnCoS by Materials Project.  United States.  doi:https://doi.org/10.17188/1325143

Copy to clipboard


                    2020.  
"Materials Data on MnCoS by Materials Project".  United States.  doi:https://doi.org/10.17188/1325143.  https://www.osti.gov/servlets/purl/1325143. Pub date:Fri Jul 24 04:00:00 UTC 2020

Copy to clipboard


                    
@article{osti_1325143,

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

  
  abstractNote = {CoMnS is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn is bonded in a 10-coordinate geometry to four equivalent Co and six equivalent S atoms. All Mn–Co bond lengths are 2.36 Å. All Mn–S bond lengths are 2.72 Å. Co is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent S atoms. All Co–S bond lengths are 2.36 Å. S is bonded in a 4-coordinate geometry to six equivalent Mn and four equivalent Co atoms.},

  doi          = {10.17188/1325143},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1325143

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on MnCo by Materials Project

Dataset

CoMn is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mn is bonded in a body-centered cubic geometry to eight equivalent Co atoms. All Mn–Co bond lengths are 2.47 Å. Co is bonded in a body-centered cubic geometry to eight equivalent Mn atoms.
Materials Data on MnCo(PO4)2 by Materials Project

Dataset

MnCo(PO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four equivalent CoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Mn–O bond distances ranging from 1.90–2.34 Å. Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four equivalent MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tiltmore »« less
Materials Data on MnCo(PO4)2 by Materials Project

Dataset

MnCo(PO4)2 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.89 Å) and three longer (1.99 Å) Mn–O bond length. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CoO6 octahedra. There is three shorter (1.94 Å) and three longer (2.03 Å) Mn–O bond length. Inmore »« less
Materials Data on Y(MnCo)6 by Materials Project

Dataset

Y(MnCo)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to eight Mn and twelve Co atoms. There are a spread of Y–Mn bond distances ranging from 2.95–3.03 Å. There are four shorter (2.99 Å) and eight longer (3.14 Å) Y–Co bond lengths. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 10-coordinate geometry to one Y, seven Mn, and six Co atoms. There are a spread of Mn–Mn bond distances ranging from 2.19–2.81 Å. There are four shorter (2.57 Å) and two longermore »« less
Materials Data on MnCo(BiO3)2 (SG:5) 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