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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CeLuS3 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeLuS3 by Materials Project

LuCeS3 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 CeS6 octahedra, edges with two equivalent CeS6 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 2.70–2.79 Å. Ce3+ is bonded to six S2- atoms to form CeS6 octahedra that share corners with two equivalent CeS6 octahedra, corners with eight equivalent LuS6 pentagonal pyramids, edges with two equivalent CeS6 octahedra, and edges with two equivalent LuS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 57°. There are four shorter (2.80 Å) and two longer (2.83 Å) Ce–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Lu3+ and two equivalent Ce3+ atoms. In the second S2- site, S2- is bonded to two equivalent Lu3+ and two equivalent Ce3+ atoms to form corner-sharing SCe2Lu2 tetrahedra.

36 MATERIALS SCIENCE↗