Materials Data on NaMnVO4 by Materials Project

Abstract

NaVMnO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.48 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of V–O bond distances ranging from 1.72–1.79 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.12–2.40 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one V5+, and two equivalent Mn2+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one V5+, and two equivalent Mn2+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V5+, and one Mn2+ atom.