Materials Data on NaMoO3 by Materials Project

Abstract

NaMoO3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent O2- atoms to form distorted NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, and faces with eight equivalent MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.52–3.01 Å. Mo5+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 14°. All Mo–O bond lengths are 1.97 Å. O2- is bonded in a 6-coordinate geometry to four equivalent Na1+ and two equivalent Mo5+ atoms.