Materials Data on FeS2 by Materials Project

doi:10.17188/1183679

Title: Materials Data on FeS2 by Materials Project

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Abstract

FeS2 is Marcasite structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent S+1.50- atoms to form a mixture of edge and corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are two shorter (2.23 Å) and four longer (2.24 Å) Fe–S bond lengths. S+1.50- is bonded in a 4-coordinate geometry to three equivalent Fe3+ atoms.

Publication Date:: 2020-07-15

Other Number(s):: mp-1522

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; crystal structure; Fe-S; FeS2

OSTI Identifier:: 1183679

DOI:: https://doi.org/10.17188/1183679

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                    Materials Data on FeS2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1183679.

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                    Materials Data on FeS2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1183679

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                    2020.  
"Materials Data on FeS2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1183679.  https://www.osti.gov/servlets/purl/1183679. Pub date:Wed Jul 15 20:00:00 EDT 2020

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@article{osti_1183679,

  title        = {Materials Data on FeS2 by Materials Project},

  
  abstractNote = {FeS2 is Marcasite structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent S+1.50- atoms to form a mixture of edge and corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are two shorter (2.23 Å) and four longer (2.24 Å) Fe–S bond lengths. S+1.50- is bonded in a 4-coordinate geometry to three equivalent Fe3+ atoms.},

  doi          = {10.17188/1183679},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1183679

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Materials Data on FeS2 by Materials Project

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FeS2 is Pyrite structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent S+1.50- atoms to form corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles are 64°. All Fe–S bond lengths are 2.25 Å. S+1.50- is bonded in a 3-coordinate geometry to three equivalent Fe3+ atoms.
Materials Data on FeS2 by Materials Project

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FeS2 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of one FeS2 sheet oriented in the (0, 0, 1) direction. Fe3+ is bonded to six S+1.50- atoms to form a mixture of distorted corner and edge-sharing FeS6 pentagonal pyramids. There are a spread of Fe–S bond distances ranging from 2.32–2.43 Å. There are two inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a 4-coordinate geometry to three equivalent Fe3+ and one S+1.50- atom. The S–S bond length is 2.20 Å. In the second S+1.50- site, S+1.50- is bonded in a 4-coordinatemore »« less
Materials Data on FeS2 by Materials Project

Dataset

FeS2 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of one FeS2 sheet oriented in the (0, 0, 1) direction. Fe3+ is bonded to six S+1.50- atoms to form a mixture of distorted edge and corner-sharing FeS6 pentagonal pyramids. There are a spread of Fe–S bond distances ranging from 2.33–2.42 Å. There are two inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a 4-coordinate geometry to three equivalent Fe3+ atoms. In the second S+1.50- site, S+1.50- is bonded in a 4-coordinate geometry to three equivalent Fe3+ atoms.
Materials Data on FeS2 by Materials Project

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FeS2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent S+1.50- atoms to form corner-sharing FeS4 tetrahedra. All Fe–S bond lengths are 2.08 Å. S+1.50- is bonded in a bent 120 degrees geometry to two equivalent Fe3+ atoms.
Materials Data on FeS2 by Materials Project

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FeS2 is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three FeS2 sheets oriented in the (0, 0, 1) direction. Fe3+ is bonded to six equivalent S+1.50- atoms to form edge-sharing FeS6 octahedra. All Fe–S bond lengths are 2.28 Å. S+1.50- is bonded in a distorted T-shaped geometry to three equivalent Fe3+ atoms.

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