Materials Data on Ni6S5 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1695974· OSTI ID:1695974

Ni6S5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are six inequivalent Ni+1.67+ sites. In the first Ni+1.67+ site, Ni+1.67+ is bonded to five S2- atoms to form distorted NiS5 trigonal bipyramids that share corners with two equivalent NiS5 square pyramids, corners with five NiS4 tetrahedra, corners with six NiS5 trigonal bipyramids, and edges with four NiS5 trigonal bipyramids. There are one shorter (2.29 Å) and four longer (2.35 Å) Ni–S bond lengths. In the second Ni+1.67+ site, Ni+1.67+ is bonded to five S2- atoms to form distorted NiS5 trigonal bipyramids that share corners with five NiS4 tetrahedra, corners with six NiS5 trigonal bipyramids, edges with two equivalent NiS5 square pyramids, and edges with four NiS5 trigonal bipyramids. There are a spread of Ni–S bond distances ranging from 2.24–2.39 Å. In the third Ni+1.67+ site, Ni+1.67+ is bonded to five S2- atoms to form distorted NiS5 trigonal bipyramids that share corners with two equivalent NiS5 square pyramids, corners with four NiS4 tetrahedra, corners with eight NiS5 trigonal bipyramids, and edges with four NiS5 trigonal bipyramids. There are three shorter (2.31 Å) and two longer (2.33 Å) Ni–S bond lengths. In the fourth Ni+1.67+ site, Ni+1.67+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with four equivalent NiS5 square pyramids, corners with two equivalent NiS4 tetrahedra, corners with seven NiS5 trigonal bipyramids, an edgeedge with one NiS5 square pyramid, and edges with two equivalent NiS4 tetrahedra. There are a spread of Ni–S bond distances ranging from 2.12–2.33 Å. In the fifth Ni+1.67+ site, Ni+1.67+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with four equivalent NiS5 square pyramids, corners with two equivalent NiS4 tetrahedra, corners with seven NiS5 trigonal bipyramids, edges with two equivalent NiS4 tetrahedra, and a faceface with one NiS5 square pyramid. There are a spread of Ni–S bond distances ranging from 2.09–2.29 Å. In the sixth Ni+1.67+ site, Ni+1.67+ is bonded to five S2- atoms to form distorted NiS5 square pyramids that share corners with eight NiS4 tetrahedra, corners with four NiS5 trigonal bipyramids, edges with two equivalent NiS5 square pyramids, an edgeedge with one NiS4 tetrahedra, edges with two equivalent NiS5 trigonal bipyramids, and a faceface with one NiS4 tetrahedra. There are a spread of Ni–S bond distances ranging from 2.18–2.49 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Ni+1.67+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Ni+1.67+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Ni+1.67+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to six Ni+1.67+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to six Ni+1.67+ 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: 1695974
• Report Number(s): mp-1219994
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ni-S
Ni6S5
crystal structure