Materials Data on ZnIn2Cu2S5 by Materials Project

Abstract

Cu2ZnIn2S5 is Stannite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three CuS4 tetrahedra, corners with four equivalent ZnS4 tetrahedra, and corners with five InS4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.34 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with three CuS4 tetrahedra, and corners with eight InS4 tetrahedra. There are three shorter (2.32 Å) and one longer (2.33 Å) Cu–S bond lengths. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra, corners with five CuS4 tetrahedra, and corners with five InS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.33–2.42 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with three InS4 tetrahedra, corners with four equivalent ZnS4 tetrahedra, and corners with five CuS4 tetrahedra. There are two shorter (2.49 Å) and two longer (2.52 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with three InS4 tetrahedra, and corners with eight CuS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.49–2.53 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one In3+ atom to form corner-sharing SZnInCu2 tetrahedra. In the second S2- site, S2- is bonded to one Cu1+, two equivalent Zn2+, and one In3+ atom to form corner-sharing SZn2InCu tetrahedra. In the third S2- site, S2- is bonded to one Cu1+, one Zn2+, and two equivalent In3+ atoms to form corner-sharing SZnIn2Cu tetrahedra. In the fourth S2- site, S2- is bonded to two equivalent Cu1+ and two In3+ atoms to form corner-sharing SIn2Cu2 tetrahedra. In the fifth S2- site, S2- is bonded to two Cu1+ and two equivalent In3+ atoms to form corner-sharing SIn2Cu2 tetrahedra.