Materials Data on PrLuS3 by Materials Project

LuPrS3 is Ilmenite-like structured and crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Lu3+ is bonded to six S2- atoms to form distorted LuS6 pentagonal pyramids that share corners with eight equivalent PrS6 octahedra, edges with two equivalent PrS6 octahedra, and faces with two equivalent LuS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 22–70°. There are a spread of Lu–S bond distances ranging from 2.67–2.81 Å. Pr3+ is bonded to six S2- atoms to form PrS6 octahedra that share corners with two equivalent PrS6 octahedra, corners with eight equivalent LuS6 pentagonal pyramids, edges with two equivalent PrS6 octahedra, and edges with two equivalent LuS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of Pr–S bond distances ranging from 2.81–2.87 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Lu3+ and two equivalent Pr3+ atoms to form corner-sharing SPr2Lu2 tetrahedra. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Lu3+ and two equivalent Pr3+ atoms.