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DOE OSTI2020

Materials Data on NaMn2O4 by Materials Project

NaMn2O4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.42 Å) and two longer (2.47 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 edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.24 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three Mn+3.50+ atoms to form distorted ONaMn3 trigonal pyramids that share corners with four equivalent ONa2Mn3 square pyramids, corners with six equivalent ONaMn3 trigonal pyramids, edges with four equivalent ONa2Mn3 square pyramids, and an edgeedge with one ONaMn3 trigonal pyramid. In the second O2- site, O2- is bonded to two equivalent Na1+ and three Mn+3.50+ atoms to form distorted ONa2Mn3 square pyramids that share corners with five equivalent ONa2Mn3 square pyramids, corners with four equivalent ONaMn3 trigonal pyramids, edges with four equivalent ONa2Mn3 square pyramids, and edges with four equivalent ONaMn3 trigonal pyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NaMn2O4 by Materials Project

NaMn2O4 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Na1+ is bonded to four equivalent O2- atoms to form NaO4 tetrahedra that share corners with twelve equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 60–63°. All Na–O bond lengths are 2.18 Å. Mn+3.50+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent NaO4 tetrahedra and edges with six equivalent MnO6 octahedra. There are four shorter (1.98 Å) and two longer (2.11 Å) Mn–O bond lengths. O2- is bonded to one Na1+ and three equivalent Mn+3.50+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NaMn2O4 by Materials Project

NaMn2O4 crystallizes in the triclinic P1 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 2.43–2.54 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 2.40–2.57 Å. In the third 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 2.40–2.56 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 2.43–2.55 Å. There are eight inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.07 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.08 Å. In the third Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.11 Å. In the fourth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.10 Å. In the fifth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is four shorter (1.95 Å) and two longer (1.96 Å) Mn–O bond length. In the sixth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.13 Å. In the seventh Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.96 Å. In the eighth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.09 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Na1+ and three Mn+3.50+ atoms to form distorted ONa2Mn3 trigonal bipyramids that share corners with five ONa2Mn3 trigonal bipyramids, corners with four ONaMn3 trigonal pyramids, edges with four ONa2Mn3 trigonal bipyramids, and edges with four ONaMn3 trigonal pyramids. In the second O2- site, O2- is bonded to two Na1+ and three Mn+3.50+ atoms to form distorted ONa2Mn3 trigonal bipyramids that share corners with five ONa2Mn3 trigonal bipyramids, corners with four ONaMn3 trigonal pyramids, edges with four ONa2Mn3 trigonal bipyramids, and edges with four ONaMn3 trigonal pyramids. In the third O2- site, O2- is bonded to two Na1+ and three Mn+3.50+ atoms to form distorted ONa2Mn3 trigonal bipyramids that share corners with five ONa2Mn3 trigonal bipyramids, corners with four ONaMn3 trigonal pyramids, edges with four ONa2Mn3 trigonal bipyramids, and edges with four ONaMn3 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Na1+ and three Mn+3.50+ atoms to form distorted ONa2Mn3 trigonal bipyramids that share corners with five ONa2Mn3 trigonal bipyramids, corners with four ONaMn3 trigonal pyramids, edges with four ONa2Mn3 trigonal bipyramids, and edges with four ONaMn3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Na1+ and three Mn+3.50+ atoms to form distorted ONaMn3 trigonal pyramids that share corners with four ONa2Mn3 trigonal bipyramids, corners with six ONaMn3 trigonal pyramids, edges with four ONa2Mn3 trigonal bipyramids, and an edgeedge with one ONaMn3 trigonal pyramid. In the sixth O2- site, O2- is bonded to one Na1+ and three Mn+3.50+ atoms to form distorted ONaMn3 trigonal pyramids that share corners with four ONa2Mn3 trigonal bipyramids, corners with six ONaMn3 trigonal pyramids, edges with four ONa2Mn3 trigonal bipyramids, and an edgeedge with one ONaMn3 trigonal pyramid. In the seventh O2- site, O2- is bonded to one Na1+ and three Mn+3.50+ atoms to form distorted ONaMn3 trigonal pyramids that share corners with four ONa2Mn3 trigonal bipyramids, corners with six ONaMn3 trigonal pyramids, edges with four ONa2Mn3 trigonal bipyramids, and an edgeedge with one ONaMn3 trigonal pyramid. In the eighth O2- site, O2- is bonded to one Na1+ and three Mn+3.50+ atoms to form distorted ONaMn3 trigonal pyramids that share corners with four ONa2Mn3 trigonal bipyramids, corners with six ONaMn3 trigonal pyramids, edges with four ONa2Mn3 trigonal bipyramids, and an edgeedge with one ONaMn3 trigonal pyramid. In the ninth O2- site, O2- is bonded to one Na1+ and three Mn+3.50+ atoms to form distorted ONaMn3 trigonal pyramids that share corners with four ONa2Mn3 trigonal bipyramids, corners with six ONaMn3 trigonal pyramids, edges with four ONa2Mn3 trigonal bipyramids, and an edgeedge with one ONaMn3 trigonal pyramid. In the tenth O2- site, O2- is bonded to one Na1+ and three Mn+3.50+ atoms to form distorted ONaMn3 trigonal pyramids that share corners with four ONa2Mn3 trigonal bipyramids, corners with six ONaMn3 trigonal pyramids, edges with four ONa2Mn3 trigonal bipyramids, and an edgeedge with one ONaMn3 trigonal pyramid. In the eleventh O2- site, O2- is bonded to one Na1+ and three Mn+3.50+ atoms to form distorted ONaMn3 trigonal pyramids that share corners with four ONa2Mn3 trigonal bipyramids, corners with six ONaMn3 trigonal pyramids, edges with four ONa2Mn3 trigonal bipyramids, and an edgeedge with one ONaMn3 trigonal pyramid. In the twelfth O2- site, O2- is bonded to one Na1+ and three Mn+3.50+ atoms to form distorted ONaMn3 trigonal pyramids that share corners with four ONa2Mn3 trigonal bipyramids, corners with six ONaMn3 trigonal pyramids, edges with four ONa2Mn3 trigonal bipyramids, and an edgeedge with one ONaMn3 trigonal pyramid. In the thirteenth O2- site, O2- is bonded to two Na1+ and three Mn+3.50+ atoms to form distorted ONa2Mn3 trigonal bipyramids that share corners with five ONa2Mn3 trigonal bipyramids, corners with four ONaMn3 trigonal pyramids, edges with four ONa2Mn3 trigonal bipyramids, and edges with four ONaMn3 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to two Na1+ and three Mn+3.50+ atoms to form distorted ONa2Mn3 trigonal bipyramids that share corners with five ONa2Mn3 trigonal bipyramids, corners with four ONaMn3 trigonal pyramids, edges with four ONa2Mn3 trigonal bipyramids, and edges with four ONaMn3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to two Na1+ and three Mn+3.50+ atoms to form distorted ONa2Mn3 trigonal bipyramids that share corners with five ONa2Mn3 trigonal bipyramids, corners with four ONaMn3 trigonal pyramids, edges with four ONa2Mn3 trigonal bipyramids, and edges with four ONaMn3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to two Na1+ and three Mn+3.50+ atoms to form distorted ONa2Mn3 trigonal bipyramids that share corners with five ONa2Mn3 trigonal bipyramids, corners with four ONaMn3 trigonal pyramids, edges with four ONa2Mn3 trigonal bipyramids, and edges with four ONaMn3 trigonal pyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NaMn2O4 by Materials Project

NaMn2O4 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.68 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 edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.01 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.96–2.62 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and three Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+ and four Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Na1+ and three Mn+3.50+ atoms to form distorted edge-sharing ONa2Mn3 square 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↗