Materials Data on Ba3Zn5In2O11 by Materials Project

Abstract

Ba3Zn5In2O11 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.28 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent InO6 octahedra and corners with six ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There is one shorter (1.95 Å) and three longer (1.96 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent InO6 octahedra and corners with six ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are two shorter (1.98 Å) and two longer (2.05 Å) Zn–O bond lengths. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six ZnO4 tetrahedra and edges with three equivalent InO6 octahedra. There are three shorter (2.21 Å) and three longer (2.25 Å) In–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the second O2- site, O2- is bonded to six equivalent Ba2+ atoms to form corner-sharing OBa6 octahedra. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ba2+ and three equivalent Zn2+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ba2+, two Zn2+, and one In3+ atom to form distorted OBa2Zn2In trigonal bipyramids that share corners with two equivalent OBa6 octahedra, a cornercorner with one OZn4 tetrahedra, corners with three equivalent OBa2Zn2In trigonal bipyramids, and edges with four equivalent OBa2Zn2In trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ba2+ and three equivalent In3+ atoms.