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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on In6TeO12 by Materials Project

In6TeO12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.11–2.72 Å. Te6+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Te–O bond lengths are 1.96 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 edge and corner-sharing OIn4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent In3+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2(TeO3)3 by Materials Project

In2(TeO3)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of In–O bond distances ranging from 2.16–2.33 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 6-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.73 Å. In the second Te4+ site, Te4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.81 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent In3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one In3+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Te4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent In3+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2TeO6 by Materials Project

In2TeO6 is Hydrophilite-derived structured and crystallizes in the trigonal P321 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 InO6 octahedra that share corners with four equivalent TeO6 octahedra, corners with six equivalent InO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of In–O bond distances ranging from 2.17–2.25 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with six equivalent InO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of In–O bond distances ranging from 2.14–2.24 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent InO6 octahedra and edges with three equivalent InO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Te–O bond lengths are 1.95 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent InO6 octahedra and edges with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. All Te–O bond lengths are 1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two In3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two In3+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two In3+ and one Te6+ atom.

36 MATERIALS SCIENCE↗