Materials Data on Ce2SeS by Materials Project

Ce2SeS is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to four equivalent Se and two equivalent S atoms to form a mixture of edge and corner-sharing CeSe4S2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–Se bond lengths are 2.91 Å. Both Ce–S bond lengths are 2.91 Å. In the second Ce site, Ce is bonded to two equivalent Se and four equivalent S atoms to form CeSe2S4 octahedra that share corners with six equivalent CeSe2S4 octahedra and edges with twelve CeSe4S2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ce–Se bond lengths are 2.91 Å. All Ce–S bond lengths are 2.91 Å. Se is bonded to six Ce atoms to form SeCe6 octahedra that share corners with six equivalent SeCe6 octahedra, edges with four equivalent SeCe6 octahedra, and edges with eight equivalent SCe6 octahedra. The corner-sharing octahedral tilt angles are 0°. S is bonded to six Ce atoms to form SCe6 octahedra that share corners with six equivalent SCe6 octahedra, edges with four equivalent SCe6 octahedra, and edges with eight equivalent SeCe6 octahedra. The corner-sharing octahedral tilt angles are 0°.