Materials Data on LuAgTe2 by Materials Project

Abstract

LuAgTe2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Lu3+ is bonded to six Te2- atoms to form LuTe6 octahedra that share corners with six equivalent AgTe4 tetrahedra, edges with six equivalent LuTe6 octahedra, and edges with three equivalent AgTe4 tetrahedra. There are three shorter (3.01 Å) and three longer (3.11 Å) Lu–Te bond lengths. Ag1+ is bonded to four Te2- atoms to form AgTe4 tetrahedra that share corners with six equivalent LuTe6 octahedra, corners with six equivalent AgTe4 tetrahedra, and edges with three equivalent LuTe6 octahedra. The corner-sharing octahedra tilt angles range from 8–58°. There are one shorter (2.77 Å) and three longer (2.85 Å) Ag–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Lu3+ and three equivalent Ag1+ atoms to form TeLu3Ag3 octahedra that share corners with six equivalent TeLu3Ag trigonal pyramids, edges with six equivalent TeLu3Ag3 octahedra, and edges with three equivalent TeLu3Ag trigonal pyramids. In the second Te2- site, Te2- is bonded to three equivalent Lu3+ and one Ag1+ atom to form distorted TeLu3Ag trigonal pyramids that share corners with six equivalent TeLu3Ag3 octahedra, corners with six equivalent TeLu3Ag trigonal pyramids, and edges with three equivalent TeLu3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 3–64°.