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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TeF6 by Materials Project

TeF6 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four TeF6 clusters. Te6+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.86 Å) and four longer (1.87 Å) Te–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeF6 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te4N4ClOF20 by Materials Project

N4Te4OClF20 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. N3+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 2.06 Å. Te+2.75+ is bonded to six F1- atoms to form corner-sharing TeF6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Te–F bond distances ranging from 1.90–2.23 Å. O2- is bonded in a 10-coordinate geometry to two equivalent Cl1- and eight F1- atoms. Both O–Cl bond lengths are 3.32 Å. There are four shorter (3.18 Å) and four longer (3.19 Å) O–F bond lengths. Cl1- is bonded in a rectangular see-saw-like geometry to four equivalent N3+ and two equivalent O2- atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te+2.75+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te+2.75+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te+2.75+ and one O2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te+2.75+ and one O2- atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Te+2.75+ atoms.

36 MATERIALS SCIENCE↗