Materials Data on FeAg2Sn3S8 by Materials Project

Dataset · Sat May 09 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1725059· OSTI ID:1725059

Ag2FeSn3S8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Fe2+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with six equivalent AgS4 tetrahedra and edges with six equivalent SnS6 octahedra. All Fe–S bond lengths are 2.34 Å. Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with three equivalent FeS6 octahedra and corners with nine equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 48–66°. There are one shorter (2.51 Å) and three longer (2.55 Å) Ag–S bond lengths. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six equivalent AgS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with four equivalent SnS6 octahedra. There are four shorter (2.61 Å) and two longer (2.62 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Fe2+, one Ag1+, and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ag1+ and three equivalent Sn4+ atoms.

• 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: 1725059
• Report Number(s): mp-1225099
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ag-Fe-S-Sn
FeAg2Sn3S8
crystal structure