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DOE OSTI2020

Materials Data on In2O3 by Materials Project

In2O3 is Corundum-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing InO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of In–O bond distances ranging from 2.17–2.26 Å. In the second In3+ site, In3+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing InO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All In–O bond lengths are 2.21 Å. O2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing OIn4 trigonal pyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on InO2 by Materials Project

InO2 is Marcasite structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. In is bonded to six O atoms to form a mixture of edge and corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are two shorter (2.19 Å) and four longer (2.21 Å) In–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three equivalent In atoms. In the second O site, O is bonded in a trigonal planar geometry to three equivalent In atoms.

36 MATERIALS SCIENCE↗