Materials Data on NiS2 by Materials Project

Abstract

NiS2 is trigonal omega-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six S2- atoms to form edge-sharing NiS6 octahedra. All Ni–S bond lengths are 2.26 Å. In the second Ni4+ site, Ni4+ is bonded to six S2- atoms to form edge-sharing NiS6 octahedra. All Ni–S bond lengths are 2.26 Å. In the third Ni4+ site, Ni4+ is bonded to six S2- atoms to form edge-sharing NiS6 octahedra. All Ni–S bond lengths are 2.26 Å. In the fourth Ni4+ site, Ni4+ is bonded to six S2- atoms to form edge-sharing NiS6 octahedra. All Ni–S bond lengths are 2.26 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to three Ni4+ atoms.