Materials Data on LiGdSe2 by Materials Project

Abstract

LiGdSe2 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 GdSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.80 Å) and four longer (2.92 Å) Li–Se bond lengths. Gd3+ is bonded to six Se2- atoms to form GdSe6 octahedra that share corners with six equivalent GdSe6 octahedra, edges with four equivalent GdSe6 octahedra, and edges with eight equivalent LiSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.80 Å) and four longer (2.92 Å) Gd–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Li1+ and four equivalent Gd3+ atoms to form a mixture of corner and edge-sharing SeLi2Gd4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to four equivalent Li1+ and two equivalent Gd3+ atoms to form SeLi4Gd2 octahedra that share corners with six equivalent SeLi4Gd2 octahedra and edges with twelve SeLi2Gd4 octahedra. The corner-sharing octahedral tilt angles are 0°.