Materials Data on BaU2Te5 by Materials Project

Abstract

BaU2Te5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten Te2- atoms. There are eight shorter (3.62 Å) and two longer (3.79 Å) Ba–Te bond lengths. U4+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of U–Te bond distances ranging from 3.09–3.21 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ba2+ and four equivalent U4+ atoms to form distorted TeBa2U4 octahedra that share corners with six equivalent TeBa2U4 octahedra, corners with sixteen equivalent TeBa2U3 square pyramids, and faces with eight equivalent TeBa2U3 square pyramids. The corner-sharing octahedra tilt angles range from 0–43°. In the second Te2- site, Te2- is bonded to two equivalent Ba2+ and three equivalent U4+ atoms to form distorted TeBa2U3 square pyramids that share corners with four equivalent TeBa2U4 octahedra, corners with twelve equivalent TeBa2U3 square pyramids, edges with seven equivalent TeBa2U3 square pyramids, faces with two equivalent TeBa2U4 octahedra, and a faceface with one TeBa2U3 square pyramid. The corner-sharing octahedra tilt angles range from 45–61°.