Materials Data on La5TlS8 by Materials Project

Abstract

La5TlS8 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 S2- atoms to form distorted LaS8 hexagonal bipyramids that share corners with two equivalent TlS8 hexagonal bipyramids, corners with six LaS8 hexagonal bipyramids, edges with four equivalent LaS8 hexagonal bipyramids, faces with two equivalent TlS8 hexagonal bipyramids, and faces with six LaS8 hexagonal bipyramids. There are a spread of La–S bond distances ranging from 2.88–3.25 Å. In the second La3+ site, La3+ is bonded to eight S2- atoms to form distorted LaS8 hexagonal bipyramids that share corners with eight equivalent LaS8 hexagonal bipyramids, edges with four equivalent TlS8 hexagonal bipyramids, and faces with eight equivalent LaS8 hexagonal bipyramids. There are four shorter (2.94 Å) and four longer (3.07 Å) La–S bond lengths. Tl1+ is bonded to eight S2- atoms to form distorted TlS8 hexagonal bipyramids that share corners with eight equivalent LaS8 hexagonal bipyramids, edges with four equivalent LaS8 hexagonal bipyramids, and faces with eight equivalent LaS8 hexagonal bipyramids. There are four shorter (3.12 Å) and four longer (3.25 Å) Tl–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five La3+ and one Tl1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five La3+ and one Tl1+ atom.