Materials Data on LiSmSe2 by Materials Project

Abstract

LiSmSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six Se2- atoms to form LiSe6 octahedra that share corners with two equivalent SmSe6 octahedra, corners with four equivalent LiSe6 octahedra, edges with four equivalent LiSe6 octahedra, and edges with eight equivalent SmSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.90 Å) and two longer (2.93 Å) Li–Se bond lengths. Sm3+ is bonded to six equivalent Se2- atoms to form SmSe6 octahedra that share corners with two equivalent LiSe6 octahedra, corners with four equivalent SmSe6 octahedra, edges with four equivalent SmSe6 octahedra, and edges with eight equivalent LiSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.90 Å) and two longer (2.92 Å) Sm–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Sm3+ atoms to form a mixture of edge and corner-sharing SeLi3Sm3 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.90 Å) and one longer (2.93 Å) Se–Li bond lengths. There are two shorter (2.90 Å) and one longer (2.92 Å) Se–Sm bond lengths. In the second Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Sm3+ atoms to form a mixture of edge and corner-sharing SeLi3Sm3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Sm3+ atoms to form a mixture of edge and corner-sharing SeLi3Sm3 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.90 Å) and one longer (2.92 Å) Se–Sm bond lengths. In the fourth Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Sm3+ atoms to form a mixture of edge and corner-sharing SeLi3Sm3 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.90 Å) and one longer (2.92 Å) Se–Sm bond lengths.