Materials Data on NbO2F by Materials Project
NbO2F is High-temperature superconductor-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to four O2- and two F1- atoms to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There is three shorter (1.94 Å) and one longer (2.01 Å) Nb–O bond length. There are one shorter (1.99 Å) and one longer (2.10 Å) Nb–F bond lengths. In the second Nb5+ site, Nb5+ is bonded to four O2- and two equivalent F1- atoms to form distorted corner-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There is two shorter (1.86 Å) and two longer (1.97 Å) Nb–O bond length. Both Nb–F bond lengths are 2.28 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to two Nb5+ atoms.