Materials Data on HfTlCuS3 by Materials Project

Abstract

HfCuTlS3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Hf4+ is bonded to six S2- atoms to form HfS6 octahedra that share corners with two equivalent HfS6 octahedra, edges with two equivalent HfS6 octahedra, and edges with four equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are four shorter (2.58 Å) and two longer (2.59 Å) Hf–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and edges with four equivalent HfS6 octahedra. There are two shorter (2.29 Å) and two longer (2.34 Å) Cu–S bond lengths. Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.23–3.42 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Hf4+, one Cu1+, and three equivalent Tl1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Hf4+, two equivalent Cu1+, and two equivalent Tl1+ atoms.