Materials Data on ZrTiCuS4 by Materials Project

Abstract

ZrTiCuS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Zr3+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent ZrS6 octahedra, and edges with four equivalent TiS6 octahedra. There are four shorter (2.57 Å) and two longer (2.58 Å) Zr–S bond lengths. Ti4+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent TiS6 octahedra, and edges with four equivalent ZrS6 octahedra. There are two shorter (2.48 Å) and four longer (2.49 Å) Ti–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent ZrS6 octahedra and corners with six equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are two shorter (2.27 Å) and two longer (2.29 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Zr3+, one Ti4+, and one Cu1+ atom. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Zr3+, two equivalent Ti4+, and one Cu1+ atom.