Materials Data on CeLuS3 by Materials Project

Abstract

LuCeS3 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 2.61–2.70 Å. Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.79–3.27 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 Ce3+ atoms. In the second S2- site, S2- is bonded to two equivalent Lu3+ and two equivalent Ce3+ atoms to form distorted corner-sharing SCe2Lu2 tetrahedra.