Materials Data on NiMo3S4 by Materials Project
Mo3NiS4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with three equivalent NiS4 tetrahedra, edges with five MoS5 square pyramids, and an edgeedge with one NiS4 tetrahedra. There are a spread of Mo–S bond distances ranging from 2.40–2.56 Å. In the second Mo2+ site, Mo2+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with four equivalent NiS4 tetrahedra, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.44–2.55 Å. In the third Mo2+ site, Mo2+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with five equivalent NiS4 tetrahedra, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.54 Å. Ni2+ is bonded to four S2- atoms to form distorted NiS4 tetrahedra that share corners with twelve MoS5 square pyramids, an edgeedge with one MoS5 square pyramid, and an edgeedge with one NiS4 tetrahedra. There are a spread of Ni–S bond distances ranging from 2.23–2.42 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Mo2+ and one Ni2+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Mo2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Mo2+ and two equivalent Ni2+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo2+ and one Ni2+ atom.