Materials Data on Nb2O3F2 by Materials Project
Nb2O3F2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to four O2- and two F1- atoms to form a mixture of corner and edge-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 34–46°. There are a spread of Nb–O bond distances ranging from 1.86–2.16 Å. There are one shorter (2.11 Å) and one longer (2.14 Å) Nb–F bond lengths. In the second Nb4+ site, Nb4+ is bonded to four O2- and two F1- atoms to form a mixture of corner and edge-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 34–46°. There are a spread of Nb–O bond distances ranging from 1.92–2.12 Å. There are one shorter (2.12 Å) and one longer (2.16 Å) Nb–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb4+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Nb4+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Nb4+ atoms.