Materials Data on Ni9S10 by Materials Project

Abstract

Ni9S10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ni+2.22+ sites. In the first Ni+2.22+ site, Ni+2.22+ 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 45–54°. There are a spread of Ni–S bond distances ranging from 2.27–2.50 Å. In the second Ni+2.22+ site, Ni+2.22+ 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 47–54°. There are a spread of Ni–S bond distances ranging from 2.29–2.49 Å. In the third Ni+2.22+ site, Ni+2.22+ 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 45–54°. There are a spread of Ni–S bond distances ranging from 2.26–2.47 Å. In the fourth Ni+2.22+ site, Ni+2.22+ 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 47–51°. There are a spread of Ni–S bond distances ranging from 2.31–2.37 Å. In the fifth Ni+2.22+ site, Ni+2.22+ 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 47–52°. There are a spread of Ni–S bond distances ranging from 2.31–2.44 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Ni+2.22+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Ni+2.22+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Ni+2.22+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five Ni+2.22+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to six Ni+2.22+ atoms.