Materials Data on Te4N4ClOF20 by Materials Project

Abstract

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.