DOE OSTI2020
ZnIn2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zn2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Zn–O bond distances ranging from 1.87–1.97 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of In–O bond distances ranging from 2.18–2.27 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of In–O bond distances ranging from 2.19–2.28 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four In3+ atoms to form distorted OIn4 tetrahedra that share corners with seven OIn4 tetrahedra, corners with five equivalent OZnIn3 trigonal pyramids, edges with two equivalent OIn4 tetrahedra, and an edgeedge with one OZnIn3 trigonal pyramid. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two equivalent In3+ atoms. In the third O2- site, O2- is bonded to one Zn2+ and three In3+ atoms to form distorted OZnIn3 tetrahedra that share corners with seven OIn4 tetrahedra, a cornercorner with one OZnIn3 trigonal pyramid, and edges with two equivalent OZnIn3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Zn2+ and three In3+ atoms to form distorted OZnIn3 trigonal pyramids that share corners with six OIn4 tetrahedra, corners with two equivalent OZnIn3 trigonal pyramids, and edges with three OIn4 tetrahedra.