Materials Data on La3InNiS7 by Materials Project

Abstract

La3NiInS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.88–3.07 Å. Ni2+ is bonded to six equivalent S2- atoms to form face-sharing NiS6 octahedra. There are three shorter (2.42 Å) and three longer (2.56 Å) Ni–S bond lengths. In3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.42 Å) and three longer (2.48 Å) In–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent La3+ and two equivalent Ni2+ atoms to form distorted SLa3Ni2 square pyramids that share corners with two equivalent SLa3Ni2 square pyramids, corners with three equivalent SLa3In tetrahedra, edges with four equivalent SLa3Ni2 square pyramids, and faces with two equivalent SLa3Ni2 square pyramids. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent La3+ and one In3+ atom. In the third S2- site, S2- is bonded to three equivalent La3+ and one In3+ atom to form corner-sharing SLa3In tetrahedra.