Materials Data on FeS2 by Materials Project

doi:10.17188/1318915

Title: Materials Data on FeS2 by Materials Project

Dataset
Other Related Research

Abstract

FeS2 is trigonal omega-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six S+1.50- atoms to form edge-sharing FeS6 octahedra. All Fe–S bond lengths are 2.27 Å. In the second Fe3+ site, Fe3+ is bonded to six S+1.50- atoms to form edge-sharing FeS6 octahedra. There are four shorter (2.27 Å) and two longer (2.28 Å) Fe–S bond lengths. In the third Fe3+ site, Fe3+ is bonded to six S+1.50- atoms to form edge-sharing FeS6 octahedra. There are four shorter (2.27 Å) and two longer (2.28 Å) Fe–S bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to six S+1.50- atoms to form edge-sharing FeS6 octahedra. There are two shorter (2.27 Å) and four longer (2.28 Å) Fe–S bond lengths. There are four inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a distorted T-shaped geometry to three Fe3+ atoms. In the second S+1.50- site, S+1.50- is bonded in a distorted T-shaped geometry to three Fe3+ atoms. In the third S+1.50- site, S+1.50- is bonded in a distorted T-shaped geometry to three Fe3+ atoms. In the fourthmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-18

Other Number(s):: mvc-13558

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; FeS2; Fe-S

OSTI Identifier:: 1318915

DOI:: https://doi.org/10.17188/1318915

Citation Formats


                    The Materials Project. Materials Data on FeS2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1318915.

Copy to clipboard


                    The Materials Project. Materials Data on FeS2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1318915

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on FeS2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1318915.  https://www.osti.gov/servlets/purl/1318915. Pub date:Sat Jul 18 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1318915,

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

  author       = {The Materials Project},

  abstractNote = {FeS2 is trigonal omega-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six S+1.50- atoms to form edge-sharing FeS6 octahedra. All Fe–S bond lengths are 2.27 Å. In the second Fe3+ site, Fe3+ is bonded to six S+1.50- atoms to form edge-sharing FeS6 octahedra. There are four shorter (2.27 Å) and two longer (2.28 Å) Fe–S bond lengths. In the third Fe3+ site, Fe3+ is bonded to six S+1.50- atoms to form edge-sharing FeS6 octahedra. There are four shorter (2.27 Å) and two longer (2.28 Å) Fe–S bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to six S+1.50- atoms to form edge-sharing FeS6 octahedra. There are two shorter (2.27 Å) and four longer (2.28 Å) Fe–S bond lengths. There are four inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a distorted T-shaped geometry to three Fe3+ atoms. In the second S+1.50- site, S+1.50- is bonded in a distorted T-shaped geometry to three Fe3+ atoms. In the third S+1.50- site, S+1.50- is bonded in a distorted T-shaped geometry to three Fe3+ atoms. In the fourth S+1.50- site, S+1.50- is bonded in a distorted T-shaped geometry to three Fe3+ atoms.},

  doi          = {10.17188/1318915},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1318915

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on FeS2 by Materials Project

Dataset The Materials Project

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.
Materials Data on FeS2 by Materials Project

Dataset The Materials Project

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 Ba(FeS2)2 by Materials Project

Dataset The Materials Project

BaFe2S4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent S2- atoms to form BaS12 cuboctahedra that share corners with eight equivalent FeS4 tetrahedra, edges with eight equivalent BaS12 cuboctahedra, edges with eight equivalent FeS4 tetrahedra, and faces with two equivalent BaS12 cuboctahedra. There are four shorter (3.30 Å) and eight longer (3.57 Å) Ba–S bond lengths. Fe3+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with four equivalent BaS12 cuboctahedra, edges with four equivalent BaS12 cuboctahedra, and edges with two equivalent FeS4 tetrahedra. All Fe–Smore »« less
Materials Data on Li(FeS2)2 by Materials Project

Dataset The Materials Project

Li(FeS2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to four equivalent S+1.75- atoms to form LiS4 tetrahedra that share corners with twelve equivalent FeS6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. All Li–S bond lengths are 2.35 Å. Fe3+ is bonded to six equivalent S+1.75- atoms to form FeS6 octahedra that share corners with six equivalent LiS4 tetrahedra and edges with six equivalent FeS6 octahedra. All Fe–S bond lengths are 2.30 Å. S+1.75- is bonded to one Li1+ and three equivalent Fe3+ atoms to form a mixturemore »« less
Materials Data on Li3(FeS2)2 by Materials Project

Dataset The Materials Project

Li3Fe2S4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.50–3.22 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with four equivalent FeS4 tetrahedra, edges with two equivalent LiS6 octahedra, and edges with four equivalent FeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.58–2.76 Å. Fe+2.50+ is bonded to fourmore »« less

Similar Records