Materials Data on In2CuO4 by Materials Project

Abstract

CuIn2O4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.92 Å. In3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.21 Å) and four longer (2.59 Å) In–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Cu2+ and four equivalent In3+ atoms. In the second O2- site, O2- is bonded to four equivalent In3+ atoms to form a mixture of edge and corner-sharing OIn4 tetrahedra.