Materials Data on Ca(MnS2)2 by Materials Project

doi:10.17188/1318698

Title: Materials Data on Ca(MnS2)2 by Materials Project

Dataset
Other Related Research

Abstract

Ca(MnS2)2 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent S2- atoms to form CaS4 tetrahedra that share corners with twelve equivalent MnS6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Ca–S bond lengths are 2.65 Å. Mn3+ is bonded to six equivalent S2- atoms to form MnS6 octahedra that share corners with six equivalent CaS4 tetrahedra and edges with six equivalent MnS6 octahedra. All Mn–S bond lengths are 2.49 Å. S2- is bonded to one Ca2+ and three equivalent Mn3+ atoms to form a mixture of distorted edge and corner-sharing SCaMn3 tetrahedra.

Authors:: The Materials Project

Publication Date:: Mon Aug 03 00:00:00 EDT 2020

Other Number(s):: mvc-12954

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; Ca(MnS2)2; Ca-Mn-S

OSTI Identifier:: 1318698

DOI:: https://doi.org/10.17188/1318698

Citation Formats


                    The Materials Project. Materials Data on Ca(MnS2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1318698.

Copy to clipboard


                    The Materials Project. Materials Data on Ca(MnS2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1318698

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Ca(MnS2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1318698.  https://www.osti.gov/servlets/purl/1318698. Pub date:Mon Aug 03 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1318698,

  title        = {Materials Data on Ca(MnS2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca(MnS2)2 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent S2- atoms to form CaS4 tetrahedra that share corners with twelve equivalent MnS6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Ca–S bond lengths are 2.65 Å. Mn3+ is bonded to six equivalent S2- atoms to form MnS6 octahedra that share corners with six equivalent CaS4 tetrahedra and edges with six equivalent MnS6 octahedra. All Mn–S bond lengths are 2.49 Å. S2- is bonded to one Ca2+ and three equivalent Mn3+ atoms to form a mixture of distorted edge and corner-sharing SCaMn3 tetrahedra.},

  doi          = {10.17188/1318698},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Aug 03 00:00:00 EDT 2020},

  month        = {Mon Aug 03 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1318698

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Ca(MnS2)2 (SG:74) 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 Ca(MnS2)2 by Materials Project

Dataset The Materials Project

Ca(MnS2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent S2- atoms to form CaS4 tetrahedra that share corners with twelve equivalent MnS6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. All Ca–S bond lengths are 2.68 Å. Mn3+ is bonded to six equivalent S2- atoms to form distorted MnS6 octahedra that share corners with six equivalent CaS4 tetrahedra and edges with six equivalent MnS6 octahedra. There are four shorter (2.36 Å) and two longer (2.90 Å) Mn–S bond lengths. S2- is bonded to one Ca2+ andmore »« less
Materials Data on Ca(MnS2)4 by Materials Project

Dataset The Materials Project

Ca(MnS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent S2- atoms to form CaS6 octahedra that share corners with six equivalent MnS6 octahedra and edges with six equivalent MnS6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Ca–S bond lengths are 2.67 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six equivalent S2- atoms to form MnS6 octahedra that share corners with six equivalent CaS6 octahedra and edges with six equivalent MnS6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Mn–Smore »« less
Materials Data on Ca(MnS2)4 by Materials Project

Dataset The Materials Project

Ca(MnS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Ca–S bond lengths are 2.83 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six S2- atoms to form edge-sharing MnS6 octahedra. All Mn–S bond lengths are 2.34 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six equivalent S2- atoms to form edge-sharing MnS6 octahedra. All Mn–S bond lengths are 2.33 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bondedmore »« less
Materials Data on Y(MnS2)2 (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

Similar Records