DOI: 10.17188/1294238
title: Materials Data on NaMn2O4 by Materials Project

description: NaMn2O4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.54 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.57 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.56 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.55 Å. There are eight inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.07 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.08 Å. In the third Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.11 Å. In the fourth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.10 Å. In the fifth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is four shorter (1.95 Å) and two longer (1.96 Å) Mn–O bond length. In the sixth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.13 Å. In the seventh Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.96 Å. In the eighth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.09 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Na1+ and three Mn+3.50+ atoms to form distorted ONa2Mn3 trigonal bipyramids that share corners with five ONa2Mn3 trigonal bipyramids, corners with four ONaMn3 trigonal pyramids, edges with four ONa2Mn3 trigonal bipyramids, and edges with four 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 five ONa2Mn3 trigonal bipyramids, corners with four ONaMn3 trigonal pyramids, edges with four ONa2Mn3 trigonal bipyramids, and edges with four ONaMn3 trigonal pyramids. In the third O2- site, O2- is bonded to two Na1+ and three Mn+3.50+ atoms to form distorted ONa2Mn3 trigonal bipyramids that share corners with five ONa2Mn3 trigonal bipyramids, corners with four ONaMn3 trigonal pyramids, edges with four ONa2Mn3 trigonal bipyramids, and edges with four 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 five ONa2Mn3 trigonal bipyramids, corners with four ONaMn3 trigonal pyramids, edges with four ONa2Mn3 trigonal bipyramids, and edges with four ONaMn3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Na1+ and three Mn+3.50+ atoms to form distorted ONaMn3 trigonal pyramids that share corners with four ONa2Mn3 trigonal bipyramids, corners with six ONaMn3 trigonal pyramids, edges with four ONa2Mn3 trigonal bipyramids, and an edgeedge with one ONaMn3 trigonal pyramid. In the sixth O2- site, O2- is bonded to one Na1+ and three Mn+3.50+ atoms to form distorted ONaMn3 trigonal pyramids that share corners with four ONa2Mn3 trigonal bipyramids, corners with six ONaMn3 trigonal pyramids, edges with four ONa2Mn3 trigonal bipyramids, and an edgeedge with one ONaMn3 trigonal pyramid. In the seventh O2- site, O2- is bonded to one Na1+ and three Mn+3.50+ atoms to form distorted ONaMn3 trigonal pyramids that share corners with four ONa2Mn3 trigonal bipyramids, corners with six ONaMn3 trigonal pyramids, edges with four ONa2Mn3 trigonal bipyramids, and an edgeedge with one ONaMn3 trigonal pyramid. In the eighth O2- site, O2- is bonded to one Na1+ and three Mn+3.50+ atoms to form distorted ONaMn3 trigonal pyramids that share corners with four ONa2Mn3 trigonal bipyramids, corners with six ONaMn3 trigonal pyramids, edges with four ONa2Mn3 trigonal bipyramids, and an edgeedge with one ONaMn3 trigonal pyramid. In the ninth O2- site, O2- is bonded to one Na1+ and three Mn+3.50+ atoms to form distorted ONaMn3 trigonal pyramids that share corners with four ONa2Mn3 trigonal bipyramids, corners with six ONaMn3 trigonal pyramids, edges with four ONa2Mn3 trigonal bipyramids, and an edgeedge with one ONaMn3 trigonal pyramid. In the tenth O2- site, O2- is bonded to one Na1+ and three Mn+3.50+ atoms to form distorted ONaMn3 trigonal pyramids that share corners with four ONa2Mn3 trigonal bipyramids, corners with six ONaMn3 trigonal pyramids, edges with four ONa2Mn3 trigonal bipyramids, and an edgeedge with one ONaMn3 trigonal pyramid. In the eleventh O2- site, O2- is bonded to one Na1+ and three Mn+3.50+ atoms to form distorted ONaMn3 trigonal pyramids that share corners with four ONa2Mn3 trigonal bipyramids, corners with six ONaMn3 trigonal pyramids, edges with four ONa2Mn3 trigonal bipyramids, and an edgeedge with one ONaMn3 trigonal pyramid. In the twelfth O2- site, O2- is bonded to one Na1+ and three Mn+3.50+ atoms to form distorted ONaMn3 trigonal pyramids that share corners with four ONa2Mn3 trigonal bipyramids, corners with six ONaMn3 trigonal pyramids, edges with four ONa2Mn3 trigonal bipyramids, and an edgeedge with one ONaMn3 trigonal pyramid. In the thirteenth O2- site, O2- is bonded to two Na1+ and three Mn+3.50+ atoms to form distorted ONa2Mn3 trigonal bipyramids that share corners with five ONa2Mn3 trigonal bipyramids, corners with four ONaMn3 trigonal pyramids, edges with four ONa2Mn3 trigonal bipyramids, and edges with four ONaMn3 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to two Na1+ and three Mn+3.50+ atoms to form distorted ONa2Mn3 trigonal bipyramids that share corners with five ONa2Mn3 trigonal bipyramids, corners with four ONaMn3 trigonal pyramids, edges with four ONa2Mn3 trigonal bipyramids, and edges with four ONaMn3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to two Na1+ and three Mn+3.50+ atoms to form distorted ONa2Mn3 trigonal bipyramids that share corners with five ONa2Mn3 trigonal bipyramids, corners with four ONaMn3 trigonal pyramids, edges with four ONa2Mn3 trigonal bipyramids, and edges with four ONaMn3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to two Na1+ and three Mn+3.50+ atoms to form distorted ONa2Mn3 trigonal bipyramids that share corners with five ONa2Mn3 trigonal bipyramids, corners with four ONaMn3 trigonal pyramids, edges with four ONa2Mn3 trigonal bipyramids, and edges with four ONaMn3 trigonal pyramids.