Materials Data on Ni17S18 by Materials Project
Ni17S18 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. there are eleven inequivalent Ni+2.12+ sites. In the first Ni+2.12+ site, Ni+2.12+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Ni–S bond distances ranging from 2.33–2.36 Å. In the second Ni+2.12+ site, Ni+2.12+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Ni–S bond distances ranging from 2.30–2.43 Å. In the third Ni+2.12+ site, Ni+2.12+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Ni–S bond distances ranging from 2.30–2.44 Å. In the fourth Ni+2.12+ site, Ni+2.12+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Ni–S bond distances ranging from 2.30–2.43 Å. In the fifth Ni+2.12+ site, Ni+2.12+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Ni–S bond distances ranging from 2.32–2.40 Å. In the sixth Ni+2.12+ site, Ni+2.12+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Ni–S bond distances ranging from 2.30–2.44 Å. In the seventh Ni+2.12+ site, Ni+2.12+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NiS6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are two shorter (2.36 Å) and four longer (2.37 Å) Ni–S bond lengths. In the eighth Ni+2.12+ site, Ni+2.12+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Ni–S bond distances ranging from 2.32–2.40 Å. In the ninth Ni+2.12+ site, Ni+2.12+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Ni–S bond distances ranging from 2.27–2.46 Å. In the tenth Ni+2.12+ site, Ni+2.12+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Ni–S bond distances ranging from 2.32–2.40 Å. In the eleventh Ni+2.12+ site, Ni+2.12+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Ni–S bond distances ranging from 2.32–2.40 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Ni+2.12+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Ni+2.12+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Ni+2.12+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five Ni+2.12+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to six Ni+2.12+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to six Ni+2.12+ atoms. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to six Ni+2.12+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to six Ni+2.12+ atoms. In the ninth S2- site, S2- is bonded in a 6-coordinate geometry to six Ni+2.12+ atoms.