Materials Data on Fe3(SnS4)2 by Materials Project
Abstract
Fe3(SnS4)2 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with three equivalent FeS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with four equivalent SnS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.25–2.44 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six equivalent FeS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 49–67°. There are two shorter (2.27 Å) and two longer (2.37 Å) Fe–S bond lengths. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three equivalent FeS4 tetrahedra, edges with two equivalent SnS6 octahedra, and edges with four equivalent FeS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.55–2.64 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Fe+2.67+ and two equivalent Sn4+ atoms. In themore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-754767
- 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; Fe3(SnS4)2; Fe-S-Sn
- OSTI Identifier:
- 1272691
- DOI:
- https://doi.org/10.17188/1272691
Citation Formats
The Materials Project. Materials Data on Fe3(SnS4)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1272691.
The Materials Project. Materials Data on Fe3(SnS4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1272691
The Materials Project. 2020.
"Materials Data on Fe3(SnS4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1272691. https://www.osti.gov/servlets/purl/1272691. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1272691,
title = {Materials Data on Fe3(SnS4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe3(SnS4)2 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with three equivalent FeS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with four equivalent SnS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.25–2.44 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six equivalent FeS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 49–67°. There are two shorter (2.27 Å) and two longer (2.37 Å) Fe–S bond lengths. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three equivalent FeS4 tetrahedra, edges with two equivalent SnS6 octahedra, and edges with four equivalent FeS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.55–2.64 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Fe+2.67+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.67+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Fe+2.67+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one Fe+2.67+ and two equivalent Sn4+ atoms.},
doi = {10.17188/1272691},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 22 00:00:00 EDT 2020},
month = {Wed Jul 22 00:00:00 EDT 2020}
}