Materials Data on ZrTlCuS3 by Materials Project

Abstract

ZrCuTlS3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with two equivalent ZrS6 octahedra, edges with two equivalent ZrS6 octahedra, and edges with four equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are four shorter (2.61 Å) and two longer (2.62 Å) Zr–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 ZrS6 octahedra. There are two shorter (2.30 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 3.23–3.47 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Zr4+, one Cu1+, and three equivalent Tl1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Zr4+, two equivalent Cu1+, and two equivalent Tl1+ atoms.