Materials Data on Te2O3F2 by Materials Project

Abstract

Te2O3F2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Te2O3F2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Te–O bond distances ranging from 1.91–2.54 Å. The Te–F bond length is 1.96 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to three O2- and one F1- atom. There are a spread of Te–O bond distances ranging from 1.91–2.17 Å. The Te–F bond length is 2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Te4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te4+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Te4+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom.