Materials Data on LiMnTe2 by Materials Project

Abstract

LiMnTe2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Li1+ is bonded to six Te2- atoms to form LiTe6 octahedra that share corners with six equivalent MnTe4 tetrahedra, edges with six equivalent LiTe6 octahedra, and edges with three equivalent MnTe4 tetrahedra. There are three shorter (2.84 Å) and three longer (3.21 Å) Li–Te bond lengths. Mn3+ is bonded to four Te2- atoms to form MnTe4 tetrahedra that share corners with six equivalent LiTe6 octahedra, corners with six equivalent MnTe4 tetrahedra, and edges with three equivalent LiTe6 octahedra. The corner-sharing octahedra tilt angles range from 15–59°. There are one shorter (2.54 Å) and three longer (2.71 Å) Mn–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Li1+ and one Mn3+ atom to form distorted TeLi3Mn trigonal pyramids that share corners with six equivalent TeLi3Mn3 octahedra, corners with six equivalent TeLi3Mn trigonal pyramids, and edges with three equivalent TeLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 10–65°. In the second Te2- site, Te2- is bonded to three equivalent Li1+ and three equivalent Mn3+ atoms to form TeLi3Mn3 octahedra that share corners with six equivalent TeLi3Mn trigonal pyramids, edges with six equivalent TeLi3Mn3 octahedra, and edges with three equivalent TeLi3Mn trigonal pyramids.