Materials Data on Fe2SnS4 by Materials Project
Fe2SnS4 is Ilmenite-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ 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 44–66°. There are two shorter (2.14 Å) and two longer (2.22 Å) Fe–S bond lengths. In the second Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six equivalent FeS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with four equivalent SnS6 octahedra. There are two shorter (2.34 Å) and four longer (2.36 Å) Fe–S bond lengths. Sn2+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six equivalent FeS4 tetrahedra, edges with two equivalent SnS6 octahedra, and edges with four equivalent FeS6 octahedra. All Sn–S bond lengths are 2.59 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two equivalent Sn2+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Sn2+ atom.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1282726
- Report Number(s):
- mp-675496
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on LiFe3(SnS4)2 by Materials Project
Materials Data on Fe3Cu(SnS4)2 by Materials Project
Materials Data on Fe3Ag(SnS4)2 by Materials Project
Dataset
·
Sun May 03 00:00:00 EDT 2020
·
OSTI ID:1302682
Materials Data on Fe3Cu(SnS4)2 by Materials Project
Dataset
·
Sat May 02 00:00:00 EDT 2020
·
OSTI ID:1718522
Materials Data on Fe3Ag(SnS4)2 by Materials Project
Dataset
·
Sat May 02 00:00:00 EDT 2020
·
OSTI ID:1704116