Materials Data on MnS2 by Materials Project

doi:10.17188/1320551

Title: Materials Data on MnS2 by Materials Project

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Abstract

MnS2 is trigonal omega-like structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mn4+ is bonded to six equivalent S2- atoms to form edge-sharing MnS6 octahedra. All Mn–S bond lengths are 2.34 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent Mn4+ atoms.

Publication Date:: 2017-06-07

Other Number(s):: mvc-34

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; Mn-S; MnS2; crystal structure

OSTI Identifier:: 1320551

DOI:: https://doi.org/10.17188/1320551

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                    Materials Data on MnS2 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1320551.

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                    Materials Data on MnS2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1320551

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                    2017.  
"Materials Data on MnS2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1320551.  https://www.osti.gov/servlets/purl/1320551. Pub date:Wed Jun 07 00:00:00 EDT 2017

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@article{osti_1320551,

  title        = {Materials Data on MnS2 by Materials Project},

  
  abstractNote = {MnS2 is trigonal omega-like structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mn4+ is bonded to six equivalent S2- atoms to form edge-sharing MnS6 octahedra. All Mn–S bond lengths are 2.34 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent Mn4+ atoms.},

  doi          = {10.17188/1320551},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {6}

}

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DOI: https://doi.org/10.17188/1320551

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Materials Data on MnS2 by Materials Project

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MnS2 is Marcasite structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Mn4+ is bonded to six equivalent S2- atoms to form a mixture of edge and corner-sharing MnS6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are two shorter (2.25 Å) and four longer (2.28 Å) Mn–S bond lengths. S2- is bonded in a 3-coordinate geometry to three equivalent Mn4+ atoms.
Materials Data on MnS2 by Materials Project

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MnS2 is Pyrite structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Mn4+ is bonded to six equivalent S2- atoms to form corner-sharing MnS6 octahedra. The corner-sharing octahedral tilt angles are 64°. All Mn–S bond lengths are 2.30 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Mn4+ atoms.
Materials Data on MnS2 by Materials Project

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MnS2 is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three MnS2 sheets oriented in the (0, 0, 1) direction. Mn4+ is bonded to six equivalent S2- atoms to form edge-sharing MnS6 octahedra. All Mn–S bond lengths are 2.34 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent Mn4+ atoms.
Materials Data on MnS2 by Materials Project

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MnS2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mn4+ is bonded to four equivalent S2- atoms to form corner-sharing MnS4 tetrahedra. All Mn–S bond lengths are 2.10 Å. S2- is bonded in a bent 120 degrees geometry to two equivalent Mn4+ atoms.
Materials Data on MnS2 by Materials Project

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MnS2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn4+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing MnS5 trigonal bipyramids. There are a spread of Mn–S bond distances ranging from 2.16–2.43 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two equivalent Mn4+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mn4+ atoms.

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