Materials Data on Dy3GaNiS7 by Materials Project

Abstract

Dy3NiGaS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Dy3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Dy–S bond distances ranging from 2.74–3.00 Å. Ni2+ is bonded to six equivalent S2- atoms to form face-sharing NiS6 octahedra. There are three shorter (2.41 Å) and three longer (2.52 Å) Ni–S bond lengths. Ga3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.25 Å) and three longer (2.28 Å) Ga–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 three equivalent Dy3+ and one Ga3+ atom. In the second S2- site, S2- is bonded to three equivalent Dy3+ and one Ga3+ atom to form distorted corner-sharing SDy3Ga tetrahedra. In the third S2- site, S2- is bonded to three equivalent Dy3+ and two equivalent Ni2+ atoms to form distorted SDy3Ni2 square pyramids that share corners with two equivalent SDy3Ni2 square pyramids, corners with three equivalent SDy3Ga tetrahedra, edges with four equivalent SDy3Ni2 square pyramids, and faces with two equivalent SDy3Ni2 square pyramids.