Materials Data on LiErSe2 by Materials Project

Abstract

LiErSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six Se2- atoms to form LiSe6 octahedra that share corners with six equivalent LiSe6 octahedra, edges with four equivalent LiSe6 octahedra, and edges with eight equivalent ErSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.76 Å) and four longer (2.86 Å) Li–Se bond lengths. Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share corners with six equivalent ErSe6 octahedra, edges with four equivalent ErSe6 octahedra, and edges with eight equivalent LiSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.76 Å) and four longer (2.86 Å) Er–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Li1+ and four equivalent Er3+ atoms to form a mixture of edge and corner-sharing SeLi2Er4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to four equivalent Li1+ and two equivalent Er3+ atoms to form SeLi4Er2 octahedra that share corners with six equivalent SeLi4Er2 octahedra and edges with twelve SeLi2Er4 octahedra. The corner-sharing octahedral tilt angles are 0°.