Materials Data on LiNdSe2 by Materials Project

Abstract

LiNdSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Se2- atoms to form LiSe6 octahedra that share corners with two equivalent NdSe6 octahedra, corners with four equivalent LiSe6 octahedra, edges with four equivalent LiSe6 octahedra, and edges with eight equivalent NdSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.94 Å) and two longer (2.96 Å) Li–Se bond lengths. Nd3+ is bonded to six equivalent Se2- atoms to form NdSe6 octahedra that share corners with two equivalent LiSe6 octahedra, corners with four equivalent NdSe6 octahedra, edges with four equivalent NdSe6 octahedra, and edges with eight equivalent LiSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.94 Å) and two longer (2.95 Å) Nd–Se bond lengths. Se2- is bonded to three equivalent Li1+ and three equivalent Nd3+ atoms to form a mixture of edge and corner-sharing SeLi3Nd3 octahedra. The corner-sharing octahedral tilt angles are 0°.