Materials Data on NdLuS3 by Materials Project

Abstract

LuNdS3 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Lu3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing LuS6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Lu–S bond distances ranging from 2.61–2.71 Å. Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.80–3.25 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Lu3+ and three equivalent Nd3+ atoms. In the second S2- site, S2- is bonded to two equivalent Lu3+ and two equivalent Nd3+ atoms to form distorted corner-sharing SNd2Lu2 tetrahedra.