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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na5Mn7O16 by Materials Project

Na5Mn7O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 1.66–2.93 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 1.93–2.79 Å. In the third Na1+ site, Na1+ is bonded in a distorted linear geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.05–2.78 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 1.94–2.79 Å. In the fifth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.66–2.94 Å. There are seven inequivalent Mn+3.86+ sites. In the first Mn+3.86+ site, Mn+3.86+ is bonded in a 2-coordinate geometry to two O2- atoms. Both Mn–O bond lengths are 1.58 Å. In the second Mn+3.86+ site, Mn+3.86+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.53–2.36 Å. In the third Mn+3.86+ site, Mn+3.86+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.54–2.00 Å. In the fourth Mn+3.86+ site, Mn+3.86+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.55–1.99 Å. In the fifth Mn+3.86+ site, Mn+3.86+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.57–2.56 Å. In the sixth Mn+3.86+ site, Mn+3.86+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.57–2.56 Å. In the seventh Mn+3.86+ site, Mn+3.86+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.53–2.35 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and two Mn+3.86+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Mn+3.86+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and two Mn+3.86+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two Mn+3.86+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one Mn+3.86+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and two Mn+3.86+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and two Mn+3.86+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and two Mn+3.86+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Mn+3.86+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and two Mn+3.86+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and two Mn+3.86+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two Mn+3.86+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one Mn+3.86+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and two Mn+3.86+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Mn+3.86+ atoms. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and two Mn+3.86+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Mn7O16 by Materials Project

Na5Mn7O16 is Spinel-like structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first 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 55–66°. There are three shorter (2.17 Å) and one longer (2.19 Å) Na–O bond lengths. In the second 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 54–68°. There are a spread of Na–O bond distances ranging from 2.17–2.25 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.29 Å) and two longer (2.38 Å) Na–O bond lengths. There are four inequivalent Mn+3.86+ sites. In the first Mn+3.86+ site, Mn+3.86+ 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 1.86–2.04 Å. In the second Mn+3.86+ site, Mn+3.86+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with four equivalent MnO6 octahedra. There is four shorter (1.92 Å) and two longer (2.01 Å) Mn–O bond length. In the third Mn+3.86+ site, Mn+3.86+ 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 two shorter (1.96 Å) and four longer (1.98 Å) Mn–O bond length. In the fourth Mn+3.86+ site, Mn+3.86+ 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 (2.03 Å) and two longer (2.22 Å) Mn–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three Mn+3.86+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the second O2- site, O2- is bonded to one Na1+ and three Mn+3.86+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three Mn+3.86+ atoms. In the fourth O2- site, O2- is bonded to two Na1+ and two equivalent Mn+3.86+ atoms to form distorted ONa2Mn2 trigonal pyramids that share corners with six ONaMn3 tetrahedra, corners with five ONaMn3 trigonal pyramids, and edges with two equivalent ONa2Mn2 trigonal pyramids. In the fifth O2- site, O2- is bonded to two Na1+ and two Mn+3.86+ atoms to form distorted ONa2Mn2 trigonal pyramids that share corners with three ONaMn3 tetrahedra, corners with eight ONaMn3 trigonal pyramids, and edges with two ONa2Mn2 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Na1+ and three Mn+3.86+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra.

36 MATERIALS SCIENCE↗