Materials Data on Na3MnO3 by Materials Project

Abstract

Na3MnO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.62 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with four equivalent MnO4 tetrahedra and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.31–2.39 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.62 Å. Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two equivalent MnO4 tetrahedra and corners with four equivalent NaO4 trigonal pyramids. There are a spread of Mn–O bond distances ranging from 1.89–2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Mn3+ atom to form a mixture of distorted edge and corner-sharing ONa5Mn octahedra. The corner-sharing octahedral tilt angles are 37°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Mn3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two equivalent Mn3+ atoms.