Materials Data on Nb2O2F3 by Materials Project

Nb2O2F3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing NbO3F3 octahedra. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of Nb–O bond distances ranging from 1.99–2.09 Å. There are a spread of Nb–F bond distances ranging from 2.10–2.15 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing NbO3F3 octahedra. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of Nb–O bond distances ranging from 1.98–2.08 Å. There are a spread of Nb–F bond distances ranging from 2.11–2.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.50+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Nb+3.50+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Nb+3.50+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Nb+3.50+ atoms.