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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 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two 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 2.19–2.51 Å. In the second 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 2.19–2.51 Å. There are four 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 49–51°. There are a spread of Mn–O bond distances ranging from 1.93–2.11 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 49–51°. There are a spread of Mn–O bond distances ranging from 1.94–2.14 Å. In the third 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 49–51°. There are a spread of Mn–O bond distances ranging from 1.94–2.14 Å. In the fourth 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 49–51°. There are a spread of Mn–O bond distances ranging from 1.93–2.11 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Na1+ and three Mn+3.50+ atoms to form ONa2Mn3 trigonal bipyramids that share corners with four ONa2Mn3 trigonal bipyramids, corners with three ONaMn3 trigonal pyramids, edges with four ONa2Mn3 trigonal bipyramids, and edges with two 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 four ONa2Mn3 trigonal bipyramids, edges with four ONa2Mn3 trigonal bipyramids, and edges with three ONaMn3 trigonal pyramids. In the third O2- site, O2- is bonded to two Na1+ and three Mn+3.50+ atoms to form ONa2Mn3 trigonal bipyramids that share corners with four ONa2Mn3 trigonal bipyramids, corners with three ONaMn3 trigonal pyramids, edges with four ONa2Mn3 trigonal bipyramids, and edges with two 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 four ONa2Mn3 trigonal bipyramids, edges with four ONa2Mn3 trigonal bipyramids, and edges with three ONaMn3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Na1+ and three Mn+3.50+ atoms to form ONaMn3 trigonal pyramids that share corners with three ONa2Mn3 trigonal bipyramids, corners with two equivalent ONaMn3 trigonal pyramids, and edges with five ONa2Mn3 trigonal bipyramids. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the eighth O2- site, O2- is bonded to one Na1+ and three Mn+3.50+ atoms to form ONaMn3 trigonal pyramids that share corners with three ONa2Mn3 trigonal bipyramids, corners with two equivalent ONaMn3 trigonal pyramids, and edges with five ONa2Mn3 trigonal bipyramids.

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 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three 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 2.34–2.76 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 2.38–2.69 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 2.27–2.68 Å. There are six 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 1.96–2.26 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 1.94–2.28 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 1.91–1.98 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 1.95–2.24 Å. In the fifth 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 1.90–2.01 Å. 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 1.90–2.02 Å. There are twelve 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 ONa2Mn3 square pyramids, corners with two equivalent ONa2Mn3 trigonal bipyramids, a cornercorner with one ONaMn3 trigonal pyramid, an edgeedge with one ONa3Mn3 octahedra, an edgeedge with one ONa2Mn3 square pyramid, and an edgeedge with one ONaMn3 trigonal pyramid. In the second O2- site, O2- is bonded to one Na1+ and three Mn+3.50+ atoms to form distorted ONaMn3 trigonal pyramids that share corners with six ONa2Mn3 square pyramids, a cornercorner with one ONaMn3 trigonal pyramid, an edgeedge with one ONa3Mn3 octahedra, an edgeedge with one ONa2Mn3 trigonal bipyramid, and an edgeedge with one ONaMn3 trigonal pyramid. 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 three equivalent ONa2Mn3 square pyramids, corners with two equivalent ONaMn3 trigonal pyramids, an edgeedge with one ONa3Mn3 octahedra, edges with four ONa2Mn3 square pyramids, and an edgeedge with one ONaMn3 trigonal pyramid. In the fourth O2- site, O2- is bonded to two Na1+ and three Mn+3.50+ atoms to form ONa2Mn3 square pyramids that share corners with three equivalent ONa3Mn3 octahedra, corners with two equivalent ONaMn3 trigonal pyramids, edges with three ONa2Mn3 square pyramids, edges with two equivalent ONa2Mn3 trigonal bipyramids, and an edgeedge with one ONaMn3 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–10°. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Na1+ and three Mn+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three Mn+3.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three Mn+3.50+ atoms. In the ninth O2- site, O2- is bonded to two Na1+ and three Mn+3.50+ atoms to form distorted ONa2Mn3 square pyramids that share corners with two ONa2Mn3 square pyramids, corners with three equivalent ONa2Mn3 trigonal bipyramids, corners with two ONaMn3 trigonal pyramids, edges with two equivalent ONa3Mn3 octahedra, and edges with three ONa2Mn3 square pyramids. In the tenth O2- site, O2- is bonded to three Na1+ and three Mn+3.50+ atoms to form distorted ONa3Mn3 octahedra that share corners with three equivalent ONa2Mn3 square pyramids, edges with six ONa2Mn3 square pyramids, an edgeedge with one ONa2Mn3 trigonal bipyramid, and edges with two ONaMn3 trigonal pyramids. In the eleventh O2- site, O2- is bonded to two Na1+ and three Mn+3.50+ atoms to form distorted ONa2Mn3 square pyramids that share corners with two ONa2Mn3 square pyramids, corners with three ONaMn3 trigonal pyramids, edges with two equivalent ONa3Mn3 octahedra, edges with three ONa2Mn3 square pyramids, and an edgeedge with one ONa2Mn3 trigonal bipyramid. In the twelfth O2- site, O2- is bonded to two Na1+ and three Mn+3.50+ atoms to form distorted ONa2Mn3 square pyramids that share corners with two ONa2Mn3 square pyramids, corners with three ONaMn3 trigonal pyramids, edges with two equivalent ONa3Mn3 octahedra, edges with three ONa2Mn3 square pyramids, and an edgeedge with one ONa2Mn3 trigonal bipyramid.

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMn2O4 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

36 MATERIALS SCIENCE↗