Materials Data on FeNi35S32 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1719649· OSTI ID:1719649

FeNi35S32 crystallizes in the orthorhombic I222 space group. The structure is three-dimensional. Fe2+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with four equivalent NiS5 square pyramids, corners with eight NiS5 trigonal bipyramids, and edges with two equivalent NiS4 tetrahedra. All Fe–S bond lengths are 2.15 Å. There are twelve inequivalent Ni+1.77+ sites. In the first Ni+1.77+ site, Ni+1.77+ is bonded to five S2- atoms to form NiS5 square pyramids that share corners with nine NiS4 tetrahedra, a cornercorner with one NiS5 trigonal bipyramid, edges with three NiS5 square pyramids, an edgeedge with one NiS4 tetrahedra, and an edgeedge with one NiS5 trigonal bipyramid. There are a spread of Ni–S bond distances ranging from 2.26–2.32 Å. In the second Ni+1.77+ site, Ni+1.77+ is bonded to five S2- atoms to form NiS5 square pyramids that share a cornercorner with one FeS4 tetrahedra, corners with eight NiS4 tetrahedra, a cornercorner with one NiS5 trigonal bipyramid, edges with three NiS5 square pyramids, an edgeedge with one NiS4 tetrahedra, and an edgeedge with one NiS5 trigonal bipyramid. There are a spread of Ni–S bond distances ranging from 2.26–2.31 Å. In the third Ni+1.77+ site, Ni+1.77+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with four NiS5 square pyramids, corners with four NiS4 tetrahedra, corners with two NiS5 trigonal bipyramids, edges with two NiS5 square pyramids, and an edgeedge with one NiS4 tetrahedra. There are two shorter (2.22 Å) and two longer (2.24 Å) Ni–S bond lengths. In the fourth Ni+1.77+ site, Ni+1.77+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with six NiS5 square pyramids, corners with six NiS4 tetrahedra, and corners with four NiS5 trigonal bipyramids. There are two shorter (2.17 Å) and two longer (2.18 Å) Ni–S bond lengths. In the fifth Ni+1.77+ site, Ni+1.77+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with two equivalent NiS5 square pyramids, corners with four NiS4 tetrahedra, corners with four NiS5 trigonal bipyramids, an edgeedge with one FeS4 tetrahedra, and edges with two equivalent NiS5 trigonal bipyramids. There are two shorter (2.24 Å) and two longer (2.25 Å) Ni–S bond lengths. In the sixth Ni+1.77+ site, Ni+1.77+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with two equivalent NiS5 square pyramids, corners with four NiS4 tetrahedra, corners with four NiS5 trigonal bipyramids, an edgeedge with one NiS4 tetrahedra, and edges with two equivalent NiS5 trigonal bipyramids. There are two shorter (2.25 Å) and two longer (2.26 Å) Ni–S bond lengths. In the seventh Ni+1.77+ site, Ni+1.77+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with two equivalent NiS5 square pyramids, corners with six NiS4 tetrahedra, corners with two equivalent NiS5 trigonal bipyramids, an edgeedge with one NiS4 tetrahedra, and edges with two equivalent NiS5 trigonal bipyramids. There are two shorter (2.21 Å) and two longer (2.25 Å) Ni–S bond lengths. In the eighth Ni+1.77+ site, Ni+1.77+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with two equivalent NiS5 square pyramids, corners with six NiS4 tetrahedra, corners with two equivalent NiS5 trigonal bipyramids, an edgeedge with one NiS4 tetrahedra, and edges with two equivalent NiS5 trigonal bipyramids. There are two shorter (2.21 Å) and two longer (2.25 Å) Ni–S bond lengths. In the ninth Ni+1.77+ site, Ni+1.77+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with four NiS5 square pyramids, corners with four NiS5 trigonal bipyramids, and edges with four NiS4 tetrahedra. All Ni–S bond lengths are 2.22 Å. In the tenth Ni+1.77+ site, Ni+1.77+ is bonded to four equivalent S2- atoms to form NiS4 tetrahedra that share corners with four equivalent NiS5 square pyramids, corners with eight NiS5 trigonal bipyramids, and edges with two equivalent NiS4 tetrahedra. All Ni–S bond lengths are 2.19 Å. In the eleventh Ni+1.77+ site, Ni+1.77+ is bonded to five S2- atoms to form distorted NiS5 trigonal bipyramids that share a cornercorner with one NiS5 square pyramid, a cornercorner with one FeS4 tetrahedra, corners with eight NiS4 tetrahedra, an edgeedge with one NiS5 square pyramid, edges with two NiS4 tetrahedra, and edges with two NiS5 trigonal bipyramids. There are a spread of Ni–S bond distances ranging from 2.25–2.36 Å. In the twelfth Ni+1.77+ site, Ni+1.77+ is bonded to five S2- atoms to form distorted NiS5 trigonal bipyramids that share a cornercorner with one NiS5 square pyramid, a cornercorner with one FeS4 tetrahedra, corners with eight NiS4 tetrahedra, an edgeedge with one NiS5 square pyramid, edges with two NiS4 tetrahedra, and edges with two NiS5 trigonal bipyramids. There are a spread of Ni–S bond distances ranging from 2.22–2.39 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted pentagonal planar geometry to five Ni+1.77+ atoms. In the second S2- site, S2- is bonded in a distorted pentagonal planar geometry to five Ni+1.77+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Ni+1.77+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five Ni+1.77+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to five Ni+1.77+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to five Ni+1.77+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to five Ni+1.77+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to one Fe2+ and four Ni+1.77+ 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: 1719649
• Report Number(s): mp-1225604
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-Ni-S
FeNi35S32
crystal structure