DOI: 10.17188/1293761
title: Materials Data on NaMn2O4 by Materials Project

description: NaMn2O4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two 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 2.19–2.51 Å. In the second 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 2.19–2.51 Å. There are four inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Mn–O bond distances ranging from 1.93–2.11 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Mn–O bond distances ranging from 1.94–2.14 Å. In the third Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Mn–O bond distances ranging from 1.94–2.14 Å. In the fourth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Mn–O bond distances ranging from 1.93–2.11 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Na1+ and three Mn+3.50+ atoms to form ONa2Mn3 trigonal bipyramids that share corners with four ONa2Mn3 trigonal bipyramids, corners with three ONaMn3 trigonal pyramids, edges with four ONa2Mn3 trigonal bipyramids, and edges with two ONaMn3 trigonal pyramids. In the second O2- site, O2- is bonded to two Na1+ and three Mn+3.50+ atoms to form distorted ONa2Mn3 trigonal bipyramids that share corners with four ONa2Mn3 trigonal bipyramids, edges with four ONa2Mn3 trigonal bipyramids, and edges with three ONaMn3 trigonal pyramids. In the third O2- site, O2- is bonded to two Na1+ and three Mn+3.50+ atoms to form ONa2Mn3 trigonal bipyramids that share corners with four ONa2Mn3 trigonal bipyramids, corners with three ONaMn3 trigonal pyramids, edges with four ONa2Mn3 trigonal bipyramids, and edges with two ONaMn3 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Na1+ and three Mn+3.50+ atoms to form distorted ONa2Mn3 trigonal bipyramids that share corners with four ONa2Mn3 trigonal bipyramids, edges with four ONa2Mn3 trigonal bipyramids, and edges with three ONaMn3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Na1+ and three Mn+3.50+ atoms to form ONaMn3 trigonal pyramids that share corners with three ONa2Mn3 trigonal bipyramids, corners with two equivalent ONaMn3 trigonal pyramids, and edges with five ONa2Mn3 trigonal bipyramids. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the eighth O2- site, O2- is bonded to one Na1+ and three Mn+3.50+ atoms to form ONaMn3 trigonal pyramids that share corners with three ONa2Mn3 trigonal bipyramids, corners with two equivalent ONaMn3 trigonal pyramids, and edges with five ONa2Mn3 trigonal bipyramids.