Materials Data on Nd4NiS7 by Materials Project

Nd4NiS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.66 Å) and three longer (2.69 Å) Nd–S bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Nd–S bond distances ranging from 2.75–3.15 Å. Ni2+ is bonded to six equivalent S2- atoms to form face-sharing NiS6 octahedra. There are three shorter (2.39 Å) and three longer (2.78 Å) Ni–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Nd3+ atoms. In the second S2- site, S2- is bonded to four Nd3+ atoms to form corner-sharing SNd4 tetrahedra. In the third S2- site, S2- is bonded to three equivalent Nd3+ and two equivalent Ni2+ atoms to form distorted SNd3Ni2 square pyramids that share corners with two equivalent SNd3Ni2 square pyramids, corners with three equivalent SNd4 tetrahedra, edges with four equivalent SNd3Ni2 square pyramids, and faces with two equivalent SNd3Ni2 square pyramids.