Materials Data on Fe6Ni3S8 by Materials Project

Dataset · Sun Jan 13 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1715097· OSTI ID:1715097

Fe6Ni3S8 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with three equivalent FeS6 octahedra, corners with six equivalent NiS4 tetrahedra, and edges with three equivalent FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are one shorter (2.09 Å) and three longer (2.18 Å) Fe–S bond lengths. In the second Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with three equivalent FeS6 octahedra, corners with six FeS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with two equivalent NiS4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–S bond distances ranging from 2.14–2.23 Å. In the third Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with three equivalent FeS6 octahedra, corners with six equivalent FeS4 tetrahedra, and edges with three equivalent NiS4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are one shorter (2.12 Å) and three longer (2.23 Å) Fe–S bond lengths. In the fourth Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with nine equivalent NiS4 tetrahedra and corners with fifteen FeS4 tetrahedra. There are three shorter (2.31 Å) and three longer (2.33 Å) Fe–S bond lengths. Ni+1.33+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with three equivalent FeS6 octahedra, corners with two equivalent FeS4 tetrahedra, corners with four equivalent NiS4 tetrahedra, and edges with three FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Ni–S bond distances ranging from 2.12–2.26 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to one Fe2+ and three equivalent Ni+1.33+ atoms. In the second S2- site, S2- is bonded in a tetrahedral geometry to four Fe2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Fe2+ and one Ni+1.33+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Fe2+ and two equivalent Ni+1.33+ 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: 1715097
• Report Number(s): mp-1225040
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-Ni-S
Fe6Ni3S8
crystal structure