Materials Data on LiErSe2 by Materials Project

Abstract

LiErSe2 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 ErSe6 octahedra, corners with four equivalent LiSe6 octahedra, edges with four equivalent LiSe6 octahedra, and edges with eight equivalent ErSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.83 Å) and two longer (2.93 Å) Li–Se bond lengths. Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share corners with two equivalent LiSe6 octahedra, corners with four equivalent ErSe6 octahedra, edges with four equivalent ErSe6 octahedra, and edges with eight equivalent LiSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Er–Se bond lengths are 2.83 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Er3+ atoms to form a mixture of edge and corner-sharing SeLi3Er3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Er3+ atoms to form a mixture of edge and corner-sharing SeLi3Er3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Er3+ atoms to form a mixture of edge and corner-sharing SeLi3Er3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.