Materials Data on Na5MnO5 by Materials Project

Abstract

Na5MnO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to four O atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent NaO5 square pyramids, corners with two equivalent MnO5 trigonal bipyramids, corners with four equivalent NaO5 trigonal bipyramids, a cornercorner with one NaO4 trigonal pyramid, an edgeedge with one NaO5 square pyramid, an edgeedge with one MnO5 trigonal bipyramid, edges with two equivalent NaO5 trigonal bipyramids, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.26–2.44 Å. In the second Na site, Na is bonded to five O atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one NaO5 square pyramid, a cornercorner with one NaO5 trigonal bipyramid, corners with three equivalent MnO5 trigonal bipyramids, corners with four equivalent NaO4 trigonal pyramids, edges with two equivalent NaO5 square pyramids, an edgeedge with one MnO5 trigonal bipyramid, edges with two equivalent NaO5 trigonal bipyramids, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.25–2.60 Å. In the third Na site, Na is bonded to five O atoms to form distorted NaO5 square pyramids that share a cornercorner with one MnO5 trigonal bipyramid, corners with two equivalent NaO5 trigonal bipyramids, corners with four equivalent NaO4 trigonal pyramids, edges with two equivalent MnO5 trigonal bipyramids, edges with four equivalent NaO5 trigonal bipyramids, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.24–2.61 Å. Mn is bonded to five O atoms to form MnO5 trigonal bipyramids that share a cornercorner with one NaO5 square pyramid, corners with six equivalent NaO5 trigonal bipyramids, corners with four equivalent NaO4 trigonal pyramids, edges with two equivalent NaO5 square pyramids, edges with two equivalent NaO5 trigonal bipyramids, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Mn–O bond distances ranging from 1.78–1.98 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to four Na and one Mn atom. In the second O site, O is bonded to five Na and one Mn atom to form a mixture of distorted edge and corner-sharing ONa5Mn octahedra. The corner-sharing octahedra tilt angles range from 6–29°. In the third O site, O is bonded in a 6-coordinate geometry to five Na and one Mn atom.