Materials Data on Tc(I3O)2 by Materials Project

Abstract

Tc(OI3)2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of two Tc(OI3)2 ribbons oriented in the (1, 0, 0) direction. Tc4+ is bonded in an octahedral geometry to six I atoms. There are a spread of Tc–I bond distances ranging from 2.64–2.81 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.81 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.99 Å) and one longer (2.10 Å) O–I bond lengths. There are six inequivalent I sites. In the first I site, I is bonded in a single-bond geometry to one Tc4+ atom. In the second I site, I is bonded in a single-bond geometry to one Tc4+ atom. In the third I site, I is bonded in a single-bond geometry to one Tc4+ atom. In the fourth I site, I is bonded in a distorted single-bond geometry to one Tc4+ atom. In the fifth I site, I is bonded in a distorted trigonal non-coplanar geometry to one Tc4+ and two O2- atoms. In the sixth I site, I is bonded in a 2-coordinate geometry to one Tc4+ and one O2- atom.