Materials Data on Nb5OF14 by Materials Project

Abstract

Nb5OF14 is High-temperature superconductor-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Nb+3.20+ sites. In the first Nb+3.20+ site, Nb+3.20+ is bonded to six F1- atoms to form corner-sharing NbF6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Nb–F bond distances ranging from 2.08–2.11 Å. In the second Nb+3.20+ site, Nb+3.20+ is bonded to one O2- and five F1- atoms to form corner-sharing NbOF5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. The Nb–O bond length is 1.90 Å. There are a spread of Nb–F bond distances ranging from 2.08–2.17 Å. In the third Nb+3.20+ site, Nb+3.20+ is bonded to six F1- atoms to form corner-sharing NbF6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Nb–F bond distances ranging from 2.07–2.11 Å. O2- is bonded in a linear geometry to two equivalent Nb+3.20+ atoms. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Nb+3.20+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Nb+3.20+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two Nb+3.20+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two Nb+3.20+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to two equivalent Nb+3.20+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to two Nb+3.20+ atoms. In the seventh F1- site, F1- is bonded in a linear geometry to two Nb+3.20+ atoms. In the eighth F1- site, F1- is bonded in a linear geometry to two equivalent Nb+3.20+ atoms.