Materials Data on La5TlTe8 by Materials Project

Abstract

La5TlTe8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to eight Te2- atoms to form distorted LaTe8 hexagonal bipyramids that share corners with two equivalent TlTe8 hexagonal bipyramids, corners with six LaTe8 hexagonal bipyramids, edges with four equivalent LaTe8 hexagonal bipyramids, faces with two equivalent TlTe8 hexagonal bipyramids, and faces with six LaTe8 hexagonal bipyramids. There are a spread of La–Te bond distances ranging from 3.24–3.51 Å. In the second La3+ site, La3+ is bonded to eight Te2- atoms to form distorted LaTe8 hexagonal bipyramids that share corners with eight equivalent LaTe8 hexagonal bipyramids, edges with four equivalent TlTe8 hexagonal bipyramids, and faces with eight equivalent LaTe8 hexagonal bipyramids. There are four shorter (3.29 Å) and four longer (3.41 Å) La–Te bond lengths. Tl1+ is bonded to eight Te2- atoms to form distorted TlTe8 hexagonal bipyramids that share corners with eight equivalent LaTe8 hexagonal bipyramids, edges with four equivalent LaTe8 hexagonal bipyramids, and faces with eight equivalent LaTe8 hexagonal bipyramids. There are four shorter (3.39 Å) and four longer (3.54 Å) Tl–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to five La3+ and one Tl1+ atom. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to five La3+ and one Tl1+ atom.