Materials Data on Tc2O5F4 by Materials Project

Abstract

TcO3FTcO2F3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four TcO3F clusters and two TcO2F3 ribbons oriented in the (1, 0, 0) direction. In each TcO3F cluster, Tc7+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is two shorter (1.70 Å) and one longer (1.71 Å) Tc–O bond length. The Tc–F bond length is 1.87 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. F1- is bonded in a single-bond geometry to one Tc7+ atom. In each TcO2F3 ribbon, Tc7+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing TcO2F4 octahedra. The corner-sharing octahedral tilt angles are 23°. Both Tc–O bond lengths are 1.69 Å. There are a spread of Tc–F bond distances ranging from 1.87–2.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Tc7+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Tc7+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Tc7+ atom.