Materials Data on NaMoO3F by Materials Project

Abstract

NaMoO3F is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded to three O2- and three equivalent F1- atoms to form distorted edge-sharing NaO3F3 octahedra. There are one shorter (2.41 Å) and two longer (2.55 Å) Na–O bond lengths. There are one shorter (2.35 Å) and two longer (2.36 Å) Na–F bond lengths. Mo6+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Mo–O bond distances ranging from 1.73–2.39 Å. The Mo–F bond length is 2.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Mo6+ atoms. F1- is bonded to three equivalent Na1+ and one Mo6+ atom to form a mixture of distorted edge and corner-sharing FNa3Mo tetrahedra.