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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on InTeO3F by Materials Project

InTeO3F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. In3+ is bonded to five O2- and one F1- atom to form corner-sharing InO5F octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of In–O bond distances ranging from 2.15–2.29 Å. The In–F bond length is 2.24 Å. Te4+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.70 Å. There are one shorter (2.29 Å) and one longer (2.89 Å) Te–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent In3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and two equivalent Te4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent In3+ and one Te4+ atom. F1- is bonded in a 2-coordinate geometry to one In3+ and two equivalent Te4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InTe2O5F by Materials Project

InTe2O5F crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. In3+ is bonded to four O2- and two F1- atoms to form corner-sharing InO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of In–O bond distances ranging from 2.14–2.18 Å. There are one shorter (2.17 Å) and one longer (2.20 Å) In–F bond lengths. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.40 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.94 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Te4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one In3+ and two Te4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and one Te4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent In3+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗