Materials Data on Nd3MnAlS7 by Materials Project

Abstract

Nd3MnAlS7 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 2.83–3.04 Å. Mn2+ is bonded to six equivalent S2- atoms to form face-sharing MnS6 octahedra. There are three shorter (2.50 Å) and three longer (2.68 Å) Mn–S bond lengths. Al3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.23 Å) and three longer (2.25 Å) Al–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Nd3+ and one Al3+ atom to form distorted corner-sharing SNd3Al tetrahedra. In the second S2- site, S2- is bonded to three equivalent Nd3+ and two equivalent Mn2+ atoms to form distorted SNd3Mn2 square pyramids that share corners with two equivalent SNd3Mn2 square pyramids, corners with three equivalent SNd3Al tetrahedra, edges with four equivalent SNd3Mn2 square pyramids, and faces with two equivalent SNd3Mn2 square pyramids. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Nd3+ and one Al3+ atom.