Materials Data on Nd3MnGaS7 by Materials Project

Abstract

Nd3MnGaS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Nd3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Nd–S bond distances ranging from 2.84–3.06 Å. Mn2+ is bonded to six equivalent S2- atoms to form face-sharing MnS6 octahedra. There are three shorter (2.55 Å) and three longer (2.63 Å) Mn–S bond lengths. Ga3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.25 Å) and three longer (2.29 Å) Ga–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Nd3+ and two equivalent Mn2+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Nd3+ and one Ga3+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Nd3+ and one Ga3+ atom.