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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on In2Te3 by Materials Project

In2Te3 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one In2Te3 sheet oriented in the (0, 0, 1) direction. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Te2- atoms to form corner-sharing InTe4 tetrahedra. There are three shorter (2.92 Å) and one longer (2.98 Å) In–Te bond lengths. In the second In3+ site, In3+ is bonded to four Te2- atoms to form corner-sharing InTe4 tetrahedra. There are one shorter (2.70 Å) and three longer (2.99 Å) In–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four In3+ atoms to form corner-sharing TeIn4 tetrahedra. In the second Te2- site, Te2- is bonded in a single-bond geometry to one In3+ atom. In the third Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2Te3 by Materials Project

In2Te3 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with seven InTe4 tetrahedra and an edgeedge with one TeTe12 cuboctahedra. There are a spread of In–Te bond distances ranging from 2.78–2.89 Å. In the second In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two equivalent TeTe12 cuboctahedra and corners with eight InTe4 tetrahedra. There are two shorter (2.88 Å) and two longer (2.89 Å) In–Te bond lengths. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a water-like geometry to two equivalent In3+ atoms. In the second Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three In3+ and one Te2- atom. The Te–Te bond length is 4.17 Å. In the third Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent In3+ atoms. In the fourth Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to three equivalent In3+ atoms. In the fifth Te2- site, Te2- is bonded to twelve equivalent Te2- atoms to form TeTe12 cuboctahedra that share corners with twelve equivalent InTe4 tetrahedra and edges with twelve equivalent InTe4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2Te3 by Materials Project

In2Te3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four equivalent Te2- atoms to form edge-sharing InTe4 tetrahedra. There are two shorter (2.83 Å) and two longer (2.94 Å) In–Te bond lengths. In the second In3+ site, In3+ is bonded in a 3-coordinate geometry to four Te2- atoms. There are three shorter (2.90 Å) and one longer (3.40 Å) In–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 8-coordinate geometry to four equivalent In3+ and four equivalent Te2- atoms. All Te–Te bond lengths are 3.11 Å. In the second Te2- site, Te2- is bonded in a 2-coordinate geometry to two equivalent In3+ and one Te2- atom. In the third Te2- site, Te2- is bonded in a T-shaped geometry to three In3+ atoms.

36 MATERIALS SCIENCE↗