Materials Data on Na9Mn15O32 by Materials Project

Abstract

Na9Mn15O32 is Spinel-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Na–O bond distances ranging from 2.15–2.20 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.20 Å) and four longer (2.33 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–66°. There are a spread of Na–O bond distances ranging from 2.16–2.25 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 60–65°. There are a spread of Na–O bond distances ranging from 2.17–2.22 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–75°. There are three shorter (2.18 Å) and one longer (2.21 Å) Na–O bond lengths. There are seven inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.03 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.85–2.06 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 six NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–1.98 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 six NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.08 Å. In the fifth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.15 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 six NaO4 tetrahedra and edges with six MnO6 octahedra. There is four shorter (1.95 Å) and two longer (2.02 Å) Mn–O bond length. In the seventh Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with six MnO6 octahedra. There are four shorter (1.97 Å) and two longer (2.30 Å) Mn–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Na1+ and two Mn+3.67+ atoms to form distorted ONa2Mn2 trigonal pyramids that share corners with four ONaMn3 tetrahedra, corners with eight ONa2Mn2 trigonal pyramids, and edges with three ONa2Mn2 trigonal pyramids. In the second O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form distorted ONaMn3 trigonal pyramids that share corners with four ONaMn3 tetrahedra, corners with eight ONa2Mn2 trigonal pyramids, and edges with three ONa2Mn2 trigonal pyramids. In the third O2- site, O2- is bonded to two Na1+ and two equivalent Mn+3.67+ atoms to form distorted ONa2Mn2 trigonal pyramids that share corners with three ONaMn3 tetrahedra, corners with nine ONa2Mn2 trigonal pyramids, and edges with three ONa2Mn2 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form ONaMn3 tetrahedra that share corners with eight ONaMn3 tetrahedra, corners with four ONa2Mn2 trigonal pyramids, and edges with three ONaMn3 tetrahedra. In the fifth O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the sixth O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form ONaMn3 tetrahedra that share corners with eight ONaMn3 tetrahedra, corners with four ONa2Mn2 trigonal pyramids, and edges with three ONaMn3 tetrahedra. In the seventh O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the eighth O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form distorted ONaMn3 tetrahedra that share corners with nine ONaMn3 tetrahedra, corners with three ONa2Mn2 trigonal pyramids, and edges with three ONaMn3 tetrahedra. In the ninth O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the tenth O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the eleventh O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. 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 tetrahedra.