Materials Data on NaMnO4 by Materials Project

Abstract

NaMnO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to seven O2- atoms to form NaO7 pentagonal bipyramids that share corners with two equivalent NaO7 pentagonal bipyramids, corners with seven equivalent MnO4 tetrahedra, and edges with two equivalent NaO7 pentagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.37–2.74 Å. Mn7+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with seven equivalent NaO7 pentagonal bipyramids. There is one shorter (1.61 Å) and three longer (1.62 Å) Mn–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one Mn7+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one Mn7+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one Mn7+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Mn7+ atom.