Materials Data on TcXeO4F5 by Materials Project

Abstract

Xe(OF)2TcO2F3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is one-dimensional and consists of four Xe(OF)2 clusters and two TcO2F3 ribbons oriented in the (0, 0, 1) direction. In each Xe(OF)2 cluster, Xe is bonded in a see-saw-like geometry to two equivalent O and two F atoms. Both Xe–O bond lengths are 1.86 Å. There are one shorter (2.05 Å) and one longer (2.10 Å) Xe–F bond lengths. O is bonded in a single-bond geometry to one Xe atom. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In each TcO2F3 ribbon, Tc is bonded to two O and four F atoms to form distorted corner-sharing TcO2F4 octahedra. The corner-sharing octahedral tilt angles are 23°. Both Tc–O bond lengths are 1.68 Å. There are a spread of Tc–F bond distances ranging from 1.88–2.14 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Tc atom. In the second O site, O is bonded in a single-bond geometry to one Tc atom. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Tc atom. In the second F site, F is bonded in a bent 150 degrees geometry to two equivalent Tc atoms.