Materials Data on LiNbO2F by Materials Project

LiNbO2F is Ilmenite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.54 Å. There are one shorter (2.06 Å) and one longer (2.63 Å) Li–F bond lengths. Nb4+ is bonded to four O2- and two equivalent F1- atoms to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 35–48°. There are a spread of Nb–O bond distances ranging from 1.98–2.10 Å. There are one shorter (2.15 Å) and one longer (2.21 Å) Nb–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+ and two equivalent Nb4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Nb4+ atoms. F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and two equivalent Nb4+ atoms.