Materials Data on PrLuS3 by Materials Project

Abstract

LuPrS3 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 edge and corner-sharing LuS6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Lu–S bond distances ranging from 2.62–2.71 Å. Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.81–3.27 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 Pr3+ atoms. In the second S2- site, S2- is bonded to two equivalent Lu3+ and two equivalent Pr3+ atoms to form distorted corner-sharing SPr2Lu2 tetrahedra.