Materials Data on Na3Mn3O8 by Materials Project

Abstract

Na3Mn3O8 is Spinel-like structured and crystallizes in the cubic P4_332 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are one shorter (2.17 Å) and three longer (2.25 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.41 Å. Mn+4.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent NaO4 tetrahedra and edges with four equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–1.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Na1+ and two equivalent Mn+4.33+ atoms to form distorted ONa2Mn2 trigonal pyramids that share corners with three equivalent ONaMn3 tetrahedra, corners with nine equivalent ONa2Mn2 trigonal pyramids, an edgeedge with one ONaMn3 tetrahedra, and edges with two equivalent ONa2Mn2 trigonal pyramids. In the second O2- site, O2- is bonded to one Na1+ and three equivalent Mn+4.33+ atoms to form distorted ONaMn3 tetrahedra that share corners with three equivalent ONaMn3 tetrahedra, corners with nine equivalent ONa2Mn2 trigonal pyramids, and edges with three equivalent ONa2Mn2 trigonal pyramids.