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DOE OSTI2020

Materials Data on Na7Mn11O24 by Materials Project

Na7Mn11O24 is Spinel-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first 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 2.32–2.45 Å. 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 50–70°. There are a spread of Na–O bond distances ranging from 2.20–2.23 Å. 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 52–69°. There are a spread of Na–O bond distances ranging from 2.20–2.23 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–75°. There are a spread of Na–O bond distances ranging from 2.13–2.20 Å. There are seven inequivalent Mn+3.73+ sites. In the first Mn+3.73+ site, Mn+3.73+ 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 1.89–2.03 Å. In the second Mn+3.73+ site, Mn+3.73+ 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 1.94–2.26 Å. In the third Mn+3.73+ site, Mn+3.73+ 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 1.95–2.22 Å. In the fourth Mn+3.73+ site, Mn+3.73+ 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 1.93–1.98 Å. In the fifth Mn+3.73+ site, Mn+3.73+ 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 1.99–2.28 Å. In the sixth Mn+3.73+ site, Mn+3.73+ 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 1.90–2.04 Å. In the seventh Mn+3.73+ site, Mn+3.73+ 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 1.90–2.01 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Na1+ and two Mn+3.73+ atoms to form distorted ONa2Mn2 trigonal pyramids that share corners with three ONaMn3 tetrahedra, corners with seven ONa2Mn2 trigonal pyramids, and edges with two ONaMn3 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Mn+3.73+ atoms. In the third O2- site, O2- is bonded to one Na1+ and three Mn+3.73+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Na1+ and two Mn+3.73+ atoms to form distorted ONa2Mn2 trigonal pyramids that share corners with six ONaMn3 tetrahedra, corners with five ONa2Mn2 trigonal pyramids, and edges with two ONaMn3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Na1+ and three Mn+3.73+ atoms to form distorted ONaMn3 trigonal pyramids that share corners with four ONaMn3 tetrahedra, corners with seven ONa2Mn2 trigonal pyramids, an edgeedge with one ONaMn3 tetrahedra, and edges with two ONaMn3 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Na1+ and three Mn+3.73+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Na1+ and three Mn+3.73+ 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+3.73+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Na1+ and three Mn+3.73+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the tenth O2- site, O2- is bonded to one Na1+ and three Mn+3.73+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the eleventh O2- site, O2- is bonded to one Na1+ and three Mn+3.73+ atoms to form distorted ONaMn3 trigonal pyramids that share corners with seven ONaMn3 tetrahedra, corners with five ONaMn3 trigonal pyramids, and edges with two ONa2Mn2 trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Na1+ and three Mn+3.73+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NaMnO4 by Materials Project

NaMnO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to seven O2- atoms to form NaO7 pentagonal bipyramids that share corners with two equivalent NaO7 pentagonal bipyramids, corners with seven equivalent MnO4 tetrahedra, and edges with two equivalent NaO7 pentagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.37–2.74 Å. Mn7+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with seven equivalent NaO7 pentagonal bipyramids. There is one shorter (1.61 Å) and three longer (1.62 Å) Mn–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one Mn7+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one Mn7+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one Mn7+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Mn7+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na3Mn8O16 by Materials Project

Na3Mn8O16 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first 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 60–67°. There are two shorter (2.15 Å) and two longer (2.16 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 twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 60–63°. There are a spread of Na–O bond distances ranging from 2.16–2.19 Å. There are four inequivalent Mn+3.62+ sites. In the first Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.03 Å. In the second Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.01 Å. In the third Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five NaO4 tetrahedra and edges with six MnO6 octahedra. There are two shorter (1.96 Å) and four longer (2.05 Å) Mn–O bond lengths. In the fourth Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.04 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three Mn+3.62+ atoms to form a mixture of distorted corner and edge-sharing ONaMn3 tetrahedra. In the second O2- site, O2- is bonded to one Na1+ and three Mn+3.62+ atoms to form a mixture of distorted corner and edge-sharing ONaMn3 tetrahedra. In the third O2- site, O2- is bonded to one Na1+ and three Mn+3.62+ atoms to form a mixture of distorted corner and edge-sharing ONaMn3 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.62+ atoms. In the fifth O2- site, O2- is bonded to one Na1+ and three Mn+3.62+ atoms to form a mixture of corner and edge-sharing ONaMn3 tetrahedra. In the sixth O2- site, O2- is bonded to one Na1+ and three Mn+3.62+ atoms to form a mixture of distorted corner and edge-sharing ONaMn3 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.62+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NaMn3O6 by Materials Project

NaMn3O6 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. 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 55–68°. There are two shorter (2.15 Å) and two longer (2.20 Å) Na–O bond lengths. There are four 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 four equivalent NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.00 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 four equivalent NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.01 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four equivalent NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.21 Å. In the fourth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four equivalent NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.25 Å. There are six 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 distorted corner and edge-sharing ONaMn3 tetrahedra. In the second O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of distorted corner and edge-sharing ONaMn3 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.67+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.67+ atoms. In the fifth O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of distorted corner and edge-sharing ONaMn3 tetrahedra. In the sixth O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of corner and edge-sharing ONaMn3 tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na7Mn16O32 by Materials Project

Na7Mn16O32 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first 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 53–71°. There are a spread of Na–O bond distances ranging from 2.17–2.21 Å. In the second 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 54–70°. There are a spread of Na–O bond distances ranging from 2.16–2.19 Å. In the third 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 54–66°. There are three shorter (2.14 Å) and one longer (2.17 Å) Na–O bond lengths. 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 53–71°. There are a spread of Na–O bond distances ranging from 2.14–2.17 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 55–69°. There are a spread of Na–O bond distances ranging from 2.21–2.26 Å. In the sixth 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 54–71°. There are a spread of Na–O bond distances ranging from 2.18–2.22 Å. In the seventh 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 50–73°. There are a spread of Na–O bond distances ranging from 2.14–2.19 Å. There are sixteen inequivalent Mn+3.56+ sites. In the first Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with five NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.27 Å. In the second Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.03 Å. In the third Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.99 Å. In the fourth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.04 Å. In the fifth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.00 Å. In the sixth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.06 Å. In the seventh Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with five NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.28 Å. In the eighth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.00 Å. In the ninth Mn+3.56+ site, Mn+3.56+ 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 1.95–2.29 Å. In the tenth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.02 Å. In the eleventh Mn+3.56+ site, Mn+3.56+ 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 1.94–2.28 Å. In the twelfth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.00 Å. In the thirteenth Mn+3.56+ site, Mn+3.56+ 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 1.97–2.27 Å. In the fourteenth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with five NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.24 Å. In the fifteenth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.01 Å. In the sixteenth Mn+3.56+ site, Mn+3.56+ 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 1.96–2.29 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ 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+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the third O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the fifth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the sixth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the seventh O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the eighth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.56+ atoms. In the tenth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ 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+3.56+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.56+ atoms. In the thirteenth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the fourteenth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the seventeenth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the twentieth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the twenty-second O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the twenty-third O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.56+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.56+ atoms. In the thirty-first O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the thirty-second O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NaMn2O4 by Materials Project

NaMn2O4 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.68 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.68 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 1–43°. There are a spread of Mn–O bond distances ranging from 1.88–2.16 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 1–43°. There are a spread of Mn–O bond distances ranging from 1.88–2.17 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Mn+3.50+ atoms. In the third O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Mn+3.50+ atoms to form distorted ONa2Mn2 tetrahedra that share corners with two equivalent ONa2Mn2 tetrahedra and edges with four equivalent ONa2Mn4 octahedra. In the fourth O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Mn+3.50+ atoms to form distorted ONa2Mn2 tetrahedra that share corners with two equivalent ONa2Mn2 tetrahedra and edges with four equivalent ONa2Mn4 octahedra. In the fifth O2- site, O2- is bonded to two Na1+ and four Mn+3.50+ atoms to form distorted ONa2Mn4 octahedra that share corners with two equivalent ONa2Mn4 octahedra, edges with two equivalent ONa2Mn4 octahedra, and edges with four ONa2Mn2 tetrahedra. The corner-sharing octahedral tilt angles are 46°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NaMn2O4 by Materials Project

NaMn2O4 is Spinel-like structured and crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first 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 58–67°. There are two shorter (2.17 Å) and two longer (2.18 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 twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–72°. There are two shorter (2.18 Å) and two longer (2.22 Å) Na–O bond lengths. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ 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 1.95–2.31 Å. In the second Mn+3.50+ site, Mn+3.50+ 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 1.91–1.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three Mn+3.50+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the second O2- site, O2- is bonded to one Na1+ and three Mn+3.50+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the third O2- site, O2- is bonded to one Na1+ and three Mn+3.50+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the fourth O2- site, O2- is bonded to one Na1+ and three Mn+3.50+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra.

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DOE OSTI2020

Materials Data on Na10Mn2O9 by Materials Project

Na10Mn2O9 is Aluminum carbonitride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.19–2.53 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with three equivalent MnO4 tetrahedra, corners with four NaO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.26–2.41 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two MnO4 tetrahedra, corners with eight NaO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.34–2.59 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two MnO4 tetrahedra, corners with eight NaO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.21–2.55 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two MnO4 tetrahedra, corners with eight NaO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.34–2.44 Å. In the sixth 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 2.24–2.45 Å. In the seventh Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one MnO4 tetrahedra, corners with four NaO4 tetrahedra, and an edgeedge with one MnO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.26–2.35 Å. In the eighth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.78 Å. In the ninth 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 2.25–2.53 Å. In the tenth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share a cornercorner with one NaO4 tetrahedra, corners with two MnO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.24–2.49 Å. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with seven NaO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 1.80–1.84 Å. In the second Mn4+ site, Mn4+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three NaO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, and edges with four NaO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.80–1.89 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to six Na1+ atoms to form a mixture of distorted corner and edge-sharing ONa6 octahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Mn4+ atom. In the third O2- site, O2- is bonded to four Na1+ and one Mn4+ atom to form a mixture of distorted corner and edge-sharing ONa4Mn trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–60°. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Mn4+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Mn4+ atom. In the sixth O2- site, O2- is bonded to four Na1+ and one Mn4+ atom to form distorted corner-sharing ONa4Mn trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Mn4+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Mn4+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Mn4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na3Mn3O8 by Materials Project

Na3Mn3O8 is Spinel-like structured and crystallizes in the cubic P4_332 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are one shorter (2.17 Å) and three longer (2.25 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.41 Å. Mn+4.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent NaO4 tetrahedra and edges with four equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–1.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Na1+ and two equivalent Mn+4.33+ atoms to form distorted ONa2Mn2 trigonal pyramids that share corners with three equivalent ONaMn3 tetrahedra, corners with nine equivalent ONa2Mn2 trigonal pyramids, an edgeedge with one ONaMn3 tetrahedra, and edges with two equivalent ONa2Mn2 trigonal pyramids. In the second O2- site, O2- is bonded to one Na1+ and three equivalent Mn+4.33+ atoms to form distorted ONaMn3 tetrahedra that share corners with three equivalent ONaMn3 tetrahedra, corners with nine equivalent ONa2Mn2 trigonal pyramids, and edges with three equivalent ONa2Mn2 trigonal pyramids.

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DOE OSTI2020

Materials Data on Na3MnO3 by Materials Project

Na3MnO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.62 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with four equivalent MnO4 tetrahedra and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.31–2.39 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.62 Å. Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two equivalent MnO4 tetrahedra and corners with four equivalent NaO4 trigonal pyramids. There are a spread of Mn–O bond distances ranging from 1.89–2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Mn3+ atom to form a mixture of distorted edge and corner-sharing ONa5Mn octahedra. The corner-sharing octahedral tilt angles are 37°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Mn3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two equivalent Mn3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NaMnO2 by Materials Project

NaMnO2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with six equivalent MnO6 octahedra, edges with six equivalent MnO6 octahedra, and edges with six equivalent NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 12°. All Na–O bond lengths are 2.44 Å. Mn3+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent NaO6 pentagonal pyramids, edges with six equivalent MnO6 octahedra, and edges with six equivalent NaO6 pentagonal pyramids. All Mn–O bond lengths are 2.09 Å. O2- is bonded to three equivalent Na1+ and three equivalent Mn3+ atoms to form a mixture of edge, corner, and face-sharing ONa3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–43°.

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DOE OSTI2020

Materials Data on Na3MnO3 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

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DOE OSTI2020

Materials Data on Na2MnO3 by Materials Project

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DOE OSTI2020

Materials Data on NaMnO2 by Materials Project

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DOE OSTI2020

Materials Data on Na2Mn2O3 by Materials Project

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Materials Data on NaMn8O16 by Materials Project

NaMn8O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.52–2.56 Å. In the second Na1+ site, Na1+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.50–2.57 Å. There are sixteen inequivalent Mn+3.88+ sites. In the first Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the second Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the third Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–2.00 Å. In the fourth Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.99 Å. In the fifth Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the sixth Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–O bond distances ranging from 1.91–1.97 Å. In the seventh Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.93–2.09 Å. In the eighth Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Mn–O bond distances ranging from 1.92–2.00 Å. In the ninth Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the tenth Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the eleventh Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the twelfth Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–2.00 Å. In the thirteenth Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the fourteenth Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the fifteenth Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.92–2.04 Å. In the sixteenth Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Mn–O bond distances ranging from 1.91–1.99 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.88+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the seventeenth O2- site, O2- is bonded to one Na1+ and three Mn+3.88+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.88+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.88+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Mn+3.88+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.88+ atoms. In the twenty-second O2- site, O2- is bonded to one Na1+ and three Mn+3.88+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Mn+3.88+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.88+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.88+ atoms. In the twenty-sixth O2- site, O2- is bonded to one Na1+ and three Mn+3.88+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.88+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Mn+3.88+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.88+ atoms. In the thirtieth O2- site, O2- is bonded to one Na1+ and three Mn+3.88+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the thirty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.88+ atoms. In the thirty-second O2- site, O2- is bonded to one Na1+ and three Mn+3.88+ atoms to form distorted corner-sharing ONaMn3 tetrahedra.

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Materials Data on Na3Mn20O40 by Materials Project

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Materials Data on Na2MnO2 by Materials Project

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