U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca(FeS2)2 by Materials Project
Abstract
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. In the second 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. All Fe–S bond lengths are 2.35 Å. In the third 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. In the fourth Fe3+ site, Fe3+ is bonded to six S2- atoms to form distorted FeS6 octahedra thatmore »
- Authors:
- Publication Date:
- Other Number(s):
- mvc-14056
- 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:
- 1319035
- DOI:
- https://doi.org/10.17188/1319035
Citation Formats
The Materials Project. Materials Data on Ca(FeS2)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1319035.
The Materials Project. Materials Data on Ca(FeS2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1319035
The Materials Project. 2020.
"Materials Data on Ca(FeS2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1319035. https://www.osti.gov/servlets/purl/1319035. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1319035,
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 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. In the second 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. All Fe–S bond lengths are 2.35 Å. In the third 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. In the fourth 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 two shorter (2.34 Å) and four longer (2.35 Å) Fe–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ca2+ and three Fe3+ atoms to form a mixture of edge and corner-sharing SCaFe3 tetrahedra. In the second S2- site, S2- is bonded to one Ca2+ and three Fe3+ atoms to form a mixture of edge and corner-sharing SCaFe3 tetrahedra. In the third S2- site, S2- is bonded to one Ca2+ and three Fe3+ atoms to form a mixture of edge and corner-sharing SCaFe3 tetrahedra. In the fourth S2- site, S2- is bonded to one Ca2+ and three Fe3+ atoms to form a mixture of edge and corner-sharing SCaFe3 tetrahedra.},
doi = {10.17188/1319035},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Jul 20 00:00:00 EDT 2020},
month = {Mon Jul 20 00:00:00 EDT 2020}
}