Materials Data on Zn4In2O7 by Materials Project

Abstract

Zn4In2O7 is Aluminum carbonitride-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. 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 nine ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are one shorter (1.99 Å) and three longer (2.06 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with nine ZnO4 tetrahedra and corners with three equivalent InO5 trigonal bipyramids. There are one shorter (1.99 Å) and three longer (2.07 Å) Zn–O bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six equivalent InO6 octahedra. All In–O bond lengths are 2.25 Å. In the second In3+ site, In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share corners with six equivalent ZnO4 tetrahedra and corners with six equivalent InO5 trigonal bipyramids. There are three shorter (1.98 Å) and two longer (2.22 Å) In–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the second O2- site, O2- is bonded to one Zn2+ and three equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OZnIn3 tetrahedra. In the third O2- site, O2- is bonded to three equivalent Zn2+ and one In3+ atom to form corner-sharing OZn3In tetrahedra. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent In3+ atoms.