Materials Data on NaMnO2 by Materials Project

Abstract

NaMnO2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four equivalent NaO6 octahedra, corners with ten MnO5 square pyramids, edges with four NaO6 octahedra, an edgeedge with one MnO5 square pyramid, and a faceface with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Na–O bond distances ranging from 2.37–2.50 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four equivalent NaO6 octahedra, corners with ten MnO5 square pyramids, edges with four NaO6 octahedra, an edgeedge with one MnO5 square pyramid, and a faceface with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Na–O bond distances ranging from 2.37–2.50 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with ten NaO6 octahedra, an edgeedge with one NaO6 octahedra, edges with four MnO5 square pyramids, and a faceface with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–82°. There are a spread of Mn–O bond distances ranging from 1.95–2.41 Å. In the second Mn3+ site, Mn3+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with ten NaO6 octahedra, an edgeedge with one NaO6 octahedra, edges with four MnO5 square pyramids, and a faceface with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–82°. There are a spread of Mn–O bond distances ranging from 1.95–2.41 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Mn3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Mn3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Na1+ and three Mn3+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three Na1+ and three Mn3+ atoms.