Materials Data on In2CuAg(SnS4)2 by Materials Project

Abstract

AgCuIn2(SnS4)2 is Spinel-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with six equivalent InS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. All Ag–S bond lengths are 2.49 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent InS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are two shorter (2.38 Å) and two longer (2.39 Å) Cu–S bond lengths. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent AgS4 tetrahedra, corners with three equivalent CuS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four equivalent SnS6 octahedra. There are a spread of In–S bond distances ranging from 2.62–2.68 Å. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three equivalent AgS4 tetrahedra, corners with three equivalent CuS4 tetrahedra, edges with two equivalent SnS6 octahedra, and edges with four equivalent InS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.57–2.66 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ag1+, one In3+, and two equivalent Sn4+ atoms to form a mixture of distorted edge and corner-sharing SInAgSn2 trigonal pyramids. In the second S2- site, S2- is bonded to one Ag1+, two equivalent In3+, and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SIn2AgSn trigonal pyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+, one In3+, and two equivalent Sn4+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu1+, two equivalent In3+, and one Sn4+ atom.