Materials Data on TcO2F3 by Materials Project
TcO2F3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one TcO2F3 ribbon oriented in the (1, 1, 1) direction. there are four inequivalent Tc7+ sites. In the first Tc7+ site, Tc7+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing TcO2F4 octahedra. The corner-sharing octahedra tilt angles range from 0–39°. Both Tc–O bond lengths are 1.69 Å. There are a spread of Tc–F bond distances ranging from 1.86–2.15 Å. In the second Tc7+ site, Tc7+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing TcO2F4 octahedra. The corner-sharing octahedra tilt angles range from 26–39°. 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. In the third Tc7+ site, Tc7+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing TcO2F4 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. Both Tc–O bond lengths are 1.69 Å. There are a spread of Tc–F bond distances ranging from 1.86–2.15 Å. In the fourth Tc7+ site, Tc7+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing TcO2F4 octahedra. The corner-sharing octahedra tilt angles range from 0–27°. Both Tc–O bond lengths are 1.69 Å. There are a spread of Tc–F bond distances ranging from 1.87–2.14 Å. There are eight 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. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. There are thirteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Tc7+ atom. 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 linear geometry to two equivalent Tc7+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Tc7+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Tc7+ atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Tc7+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Tc7+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Tc7+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Tc7+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Tc7+ atom. In the eleventh F1- site, F1- is bonded in a linear geometry to two equivalent Tc7+ atoms. In the twelfth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Tc7+ atoms. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Tc7+ atom.