Materials Data on Ca(FeS2)2 by Materials Project

doi:10.17188/1318151

Title: Materials Data on Ca(FeS2)2 by Materials Project

Dataset
Other Related Research

Abstract

Ca(FeS2)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 FeS6 octahedra. The corner-sharing octahedra tilt angles range from 59–65°. All Ca–S bond lengths are 2.61 Å. Fe3+ is bonded to six equivalent S2- atoms to form distorted FeS6 octahedra that share corners with six equivalent CaS4 tetrahedra and edges with six equivalent FeS6 octahedra. There are two shorter (2.33 Å) and four longer (2.34 Å) Fe–S bond lengths. S2- is bonded to one Ca2+ and three equivalent Fe3+ atoms to form a mixture of edge and corner-sharing SCaFe3 tetrahedra.

Authors:: The Materials Project

Publication Date:: Wed Jul 22 00:00:00 EDT 2020

Other Number(s):: mvc-11254

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(FeS2)2; Ca-Fe-S

OSTI Identifier:: 1318151

DOI:: https://doi.org/10.17188/1318151

Citation Formats


                    The Materials Project. Materials Data on Ca(FeS2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1318151.

Copy to clipboard


                    The Materials Project. Materials Data on Ca(FeS2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1318151

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Ca(FeS2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1318151.  https://www.osti.gov/servlets/purl/1318151. Pub date:Wed Jul 22 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1318151,

  title        = {Materials Data on Ca(FeS2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca(FeS2)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 FeS6 octahedra. The corner-sharing octahedra tilt angles range from 59–65°. All Ca–S bond lengths are 2.61 Å. Fe3+ is bonded to six equivalent S2- atoms to form distorted FeS6 octahedra that share corners with six equivalent CaS4 tetrahedra and edges with six equivalent FeS6 octahedra. There are two shorter (2.33 Å) and four longer (2.34 Å) Fe–S bond lengths. S2- is bonded to one Ca2+ and three equivalent Fe3+ atoms to form a mixture of edge and corner-sharing SCaFe3 tetrahedra.},

  doi          = {10.17188/1318151},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2020},

  month        = {Wed Jul 22 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1318151

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Ca(FeS2)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(FeS2)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(FeS2)2 by Materials Project

Dataset The Materials Project

Ca(FeS2)2 is Spinel structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded to four S2- atoms to form CaS4 tetrahedra that share corners with twelve FeS6 octahedra. The corner-sharing octahedral tilt angles are 63°. All Ca–S bond lengths are 2.62 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six S2- atoms to form distorted FeS6 octahedra that share corners with six equivalent CaS4 tetrahedra and edges with six FeS6 octahedra. There are four shorter (2.34 Å) and two longer (2.35 Å) Fe–S bond lengths. Inmore »« less
Materials Data on Ca(FeS2)4 by Materials Project

Dataset The Materials Project

Ca(FeS2)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 S+1.50- atoms. All Ca–S bond lengths are 2.80 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six S+1.50- atoms to form edge-sharing FeS6 octahedra. There are four shorter (2.29 Å) and two longer (2.30 Å) Fe–S bond lengths. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six equivalent S+1.50- atoms to form edge-sharing FeS6 octahedra. All Fe–S bond lengths are 2.26 Å. There are two inequivalent S+1.50- sites. Inmore »« less
Materials Data on Ca(FeS2)4 by Materials Project

Dataset The Materials Project

Ca(FeS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent S+1.50- atoms to form CaS6 octahedra that share corners with six equivalent FeS6 octahedra and edges with six equivalent FeS6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Ca–S bond lengths are 2.63 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six equivalent S+1.50- atoms to form FeS6 octahedra that share corners with six equivalent CaS6 octahedra and edges with six equivalent FeS6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Fe–Smore »« less

Similar Records