Materials Data on NaMn3O6 by Materials Project

Abstract

NaMn3O6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.12–2.30 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.12–2.30 Å. There are six inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with six MnO6 octahedra and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Mn–O bond distances ranging from 1.94–2.32 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with six MnO6 octahedra and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Mn–O bond distances ranging from 1.94–2.32 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MnO5 square pyramids and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–2.01 Å. In the fourth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MnO5 square pyramids and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.03 Å. In the fifth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MnO5 square pyramids and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–2.01 Å. In the sixth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MnO5 square pyramids and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.03 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of edge and corner-sharing ONaMn3 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the third O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of edge and corner-sharing ONaMn3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two Mn+3.67+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two Mn+3.67+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.67+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Mn+3.67+ atoms. In the tenth O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of edge and corner-sharing ONaMn3 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Mn+3.67+ atoms. In the twelfth O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of edge and corner-sharing ONaMn3 trigonal pyramids.