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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on InTeI by Materials Project

InTeI crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one InTeI sheet oriented in the (0, 0, 1) direction. In3+ is bonded to three equivalent Te2- and one I1- atom to form a mixture of corner and edge-sharing InTe3I tetrahedra. There are a spread of In–Te bond distances ranging from 2.84–2.90 Å. The In–I bond length is 2.76 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent In3+ atoms. I1- is bonded in a distorted single-bond geometry to one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In3Te3I by Materials Project

In3Te3I crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent In+2.33+ sites. In the first In+2.33+ site, In+2.33+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are one shorter (2.87 Å) and two longer (2.90 Å) In–Te bond lengths. In the second In+2.33+ site, In+2.33+ is bonded to three Te2- and one I1- atom to form corner-sharing InTe3I tetrahedra. There are one shorter (2.85 Å) and two longer (2.87 Å) In–Te bond lengths. The In–I bond length is 2.77 Å. In the third In+2.33+ site, In+2.33+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. All In–Te bond lengths are 2.89 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to three In+2.33+ and two equivalent I1- atoms. Both Te–I bond lengths are 4.00 Å. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three In+2.33+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to three In+2.33+ atoms. I1- is bonded in a distorted single-bond geometry to one In+2.33+ and two equivalent Te2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InTeI7 by Materials Project

InTeI7 crystallizes in the orthorhombic Pna2_1 space group. The structure is two-dimensional and consists of two InTeI7 sheets oriented in the (0, 0, 1) direction. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four I1- atoms to form InI4 tetrahedra that share corners with two TeI6 octahedra and an edgeedge with one TeI6 octahedra. The corner-sharing octahedra tilt angles range from 62–65°. There are a spread of In–I bond distances ranging from 2.76–2.80 Å. In the second In3+ site, In3+ is bonded to four I1- atoms to form InI4 tetrahedra that share corners with two equivalent TeI6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of In–I bond distances ranging from 2.76–2.81 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six I1- atoms to form distorted TeI6 octahedra that share corners with three InI4 tetrahedra. There are a spread of Te–I bond distances ranging from 2.75–3.66 Å. In the second Te4+ site, Te4+ is bonded to six I1- atoms to form distorted TeI6 octahedra that share a cornercorner with one InI4 tetrahedra and an edgeedge with one InI4 tetrahedra. There are a spread of Te–I bond distances ranging from 2.77–3.60 Å. There are fourteen inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one In3+ and one Te4+ atom. In the third I1- site, I1- is bonded in a distorted single-bond geometry to one In3+ and one Te4+ atom. In the fourth I1- site, I1- is bonded in a distorted single-bond geometry to one In3+ and one Te4+ atom. In the fifth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the sixth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the seventh I1- site, I1- is bonded in a single-bond geometry to one In3+ atom. In the eighth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the ninth I1- site, I1- is bonded in a distorted L-shaped geometry to one In3+ and one Te4+ atom. In the tenth I1- site, I1- is bonded in a single-bond geometry to one In3+ atom. In the eleventh I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one In3+ and one Te4+ atom. In the twelfth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one In3+ and one Te4+ atom. In the thirteenth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the fourteenth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom.

36 MATERIALS SCIENCE↗