Materials Data on Mn2SiS4 by Materials Project

doi:10.17188/1262607

Title: Materials Data on Mn2SiS4 by Materials Project

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Abstract

Mn2SiS4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with eight MnS6 octahedra, corners with four equivalent SiS4 tetrahedra, edges with two equivalent MnS6 octahedra, and an edgeedge with one SiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Mn–S bond distances ranging from 2.57–2.63 Å. In the second Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with four equivalent MnS6 octahedra, corners with two equivalent SiS4 tetrahedra, edges with four MnS6 octahedra, and edges with two equivalent SiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are two shorter (2.57 Å) and four longer (2.61 Å) Mn–S bond lengths. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with six MnS6 octahedra and edges with three MnS6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Si–S bond distances ranging from 2.12–2.16 Å. There are three inequivalent S2- sites. In the firstmore »« less

Authors:: The Materials Project

Publication Date:: 2017-05-10

Other Number(s):: mp-5056

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; Mn2SiS4; Mn-S-Si

OSTI Identifier:: 1262607

DOI:: https://doi.org/10.17188/1262607

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                    The Materials Project. Materials Data on Mn2SiS4 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1262607.

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                    The Materials Project. Materials Data on Mn2SiS4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1262607

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                    The Materials Project. 2017.  
"Materials Data on Mn2SiS4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1262607.  https://www.osti.gov/servlets/purl/1262607. Pub date:Wed May 10 00:00:00 EDT 2017

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@article{osti_1262607,

  title        = {Materials Data on Mn2SiS4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mn2SiS4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with eight MnS6 octahedra, corners with four equivalent SiS4 tetrahedra, edges with two equivalent MnS6 octahedra, and an edgeedge with one SiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Mn–S bond distances ranging from 2.57–2.63 Å. In the second Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with four equivalent MnS6 octahedra, corners with two equivalent SiS4 tetrahedra, edges with four MnS6 octahedra, and edges with two equivalent SiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are two shorter (2.57 Å) and four longer (2.61 Å) Mn–S bond lengths. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with six MnS6 octahedra and edges with three MnS6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Si–S bond distances ranging from 2.12–2.16 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Mn2+ and one Si4+ atom. In the second S2- site, S2- is bonded to three Mn2+ and one Si4+ atom to form distorted corner-sharing SMn3Si trigonal pyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Mn2+ and one Si4+ atom.},

  doi          = {10.17188/1262607},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1262607

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