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 one Tc(OI3)2 ribbon oriented in the (1, 1, 1) direction. there are two inequivalent Tc4+ sites. In the first Tc4+ site, Tc4+ is bonded in a distorted octahedral geometry to six I atoms. There are a spread of Tc–I bond distances ranging from 2.55–2.81 Å. In the second Tc4+ site, Tc4+ is bonded in a distorted octahedral geometry to six I atoms. There are a spread of Tc–I bond distances ranging from 2.55–2.80 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (2.05 Å) and one longer (2.10 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (2.04 Å) and one longer (2.10 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (2.04 Å) and one longer (2.10 Å) O–I bond lengths. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (2.07 Å) and one longer (2.08 Å) O–I bond lengths. There are twelve 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 single-bond geometry to one Tc4+ atom. In the fifth I site, I is bonded in a bent 120 degrees geometry to one Tc4+ and one O2- atom. In the sixth I site, I is bonded in a 1-coordinate geometry to one Tc4+ and one O2- atom. In the seventh I site, I is bonded in a bent 120 degrees geometry to one Tc4+ and one O2- atom. In the eighth I site, I is bonded in a 1-coordinate geometry to one Tc4+ and one O2- atom. In the ninth I site, I is bonded in a distorted bent 120 degrees geometry to one Tc4+ and one O2- atom. In the tenth I site, I is bonded in a bent 120 degrees geometry to one Tc4+ and one O2- atom. In the eleventh I site, I is bonded in a 2-coordinate geometry to one Tc4+ and one O2- atom. In the twelfth I site, I is bonded in a bent 120 degrees geometry to one Tc4+ and one O2- atom.