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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on In2O3 by Materials Project

In2O3 is Corundum structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. In3+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge, face, and corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are three shorter (2.16 Å) and three longer (2.29 Å) In–O bond lengths. O2- is bonded to four equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OIn4 trigonal pyramids.

36 MATERIALS SCIENCE↗
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 In2O3 by Materials Project

In2O3 is Corundum-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form a mixture of distorted face, edge, and corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of In–O bond distances ranging from 2.14–2.31 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 49–71°. There are a spread of In–O bond distances ranging from 2.18–2.29 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing OIn4 trigonal pyramids. In the second O2- site, O2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing OIn4 tetrahedra. In the third O2- site, 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 InO3 by Materials Project

InO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent In sites. In the first In site, In is bonded to six O atoms to form distorted corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 58–71°. There are a spread of In–O bond distances ranging from 1.97–2.67 Å. In the second In site, In is bonded to six O atoms to form distorted corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 58–71°. There are a spread of In–O bond distances ranging from 1.97–2.71 Å. In the third In site, In is bonded to six O atoms to form distorted corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 58–71°. There are a spread of In–O bond distances ranging from 1.97–2.71 Å. In the fourth In site, In is bonded to six O atoms to form distorted corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 58–71°. There are a spread of In–O bond distances ranging from 1.97–2.68 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two In and one O atom. The O–O bond length is 1.38 Å. In the second O site, O is bonded in a trigonal non-coplanar geometry to two In and one O atom. The O–O bond length is 1.38 Å. In the third O site, O is bonded in a trigonal non-coplanar geometry to two In and one O atom. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to two In and one O atom. In the fifth O site, O is bonded in a trigonal planar geometry to two In and one O atom. The O–O bond length is 1.33 Å. In the sixth O site, O is bonded in a trigonal planar geometry to two In and one O atom. The O–O bond length is 1.30 Å. In the seventh O site, O is bonded in a trigonal planar geometry to two In and one O atom. In the eighth O site, O is bonded in a trigonal planar geometry to two In and one O atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two In atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to two In atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two In atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2O3 by Materials Project

In2O3 is Corundum-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. In3+ is bonded to six O2- atoms to form a mixture of distorted corner, edge, and face-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 51–72°. There are a spread of In–O bond distances ranging from 2.16–2.33 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent In3+ atoms to form a mixture of distorted corner and edge-sharing OIn4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent In3+ atoms to form a mixture of distorted corner and edge-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↗