Materials Data on ZrInCuS4 by Materials Project

Abstract

ZrCuInS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Zr4+ 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 InS6 octahedra. There are four shorter (2.58 Å) and two longer (2.61 Å) Zr–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 InS6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. All Cu–S bond lengths are 2.33 Å. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four equivalent ZrS6 octahedra. There are four shorter (2.61 Å) and two longer (2.74 Å) In–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 Zr4+, one Cu1+, and one In3+ atom. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Zr4+, one Cu1+, and two equivalent In3+ atoms.