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DOE OSTI2020

Materials Data on Na4Mn2O5 by Materials Project

Na4Mn2O5 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with four equivalent MnO5 square pyramids, corners with five equivalent NaO5 trigonal bipyramids, edges with three equivalent MnO5 square pyramids, and edges with five equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.29–2.47 Å. Mn3+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO5 square pyramid, corners with eight equivalent NaO5 trigonal bipyramids, edges with two equivalent MnO5 square pyramids, and edges with six equivalent NaO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.98–2.12 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Mn3+ atoms to form a mixture of edge and corner-sharing ONa4Mn2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Mn3+ atoms to form a mixture of distorted edge and corner-sharing ONa4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 17–22°. In the third O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Mn3+ atoms to form a mixture of distorted edge and corner-sharing ONa4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–22°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMnO2 by Materials Project

NaMnO2 is Caswellsilverite structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are four shorter (2.39 Å) and two longer (2.44 Å) Na–O bond lengths. Mn3+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are four shorter (1.97 Å) and two longer (2.44 Å) Mn–O bond lengths. O2- is bonded to three equivalent Na1+ and three equivalent Mn3+ atoms to form a mixture of distorted corner and edge-sharing ONa3Mn3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMn7O12 by Materials Project

NaMn7O12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent O2- atoms to form NaO12 cuboctahedra that share faces with eight equivalent MnO6 octahedra. All Na–O bond lengths are 2.70 Å. There are two inequivalent Mn+3.29+ sites. In the first Mn+3.29+ site, Mn+3.29+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with two equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. All Mn–O bond lengths are 1.98 Å. In the second Mn+3.29+ site, Mn+3.29+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Mn–O bond lengths are 1.95 Å. O2- is bonded in a 3-coordinate geometry to one Na1+ and three Mn+3.29+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Mn3O7 by Materials Project

Na2Mn3O7 is Ilmenite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.38 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 2.26–2.77 Å. There are three inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–2.04 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.03 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–2.03 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to two Na1+ and two Mn4+ atoms to form a mixture of distorted edge and corner-sharing ONa2Mn2 tetrahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three Mn4+ atoms. In the third O2- site, O2- is bonded to one Na1+ and three Mn4+ atoms to form distorted ONaMn3 trigonal pyramids that share corners with six ONaMn3 trigonal pyramids, edges with two equivalent ONa2Mn2 tetrahedra, and an edgeedge with one ONaMn3 trigonal pyramid. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Mn4+ atoms. In the fifth O2- site, O2- is bonded to one Na1+ and three Mn4+ atoms to form distorted ONaMn3 trigonal pyramids that share corners with two equivalent ONa2Mn2 tetrahedra, corners with three equivalent ONaMn3 trigonal pyramids, and edges with three ONaMn3 trigonal pyramids. In the sixth O2- site, O2- is bonded to two Na1+ and two Mn4+ atoms to form distorted ONa2Mn2 trigonal pyramids that share corners with three equivalent ONa2Mn2 tetrahedra, corners with three equivalent ONaMn3 trigonal pyramids, and edges with two equivalent ONaMn3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Mn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6MnO4 by Materials Project

Na6MnO4 crystallizes in the hexagonal P6_3mc 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 2.32–2.80 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent MnO4 tetrahedra, corners with eight equivalent NaO4 trigonal pyramids, and an edgeedge with one MnO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.64 Å. Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six equivalent NaO4 trigonal pyramids and edges with three equivalent NaO4 trigonal pyramids. There are one shorter (2.05 Å) and three longer (2.09 Å) Mn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to seven Na1+ and one Mn2+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na10Mn4O9 by Materials Project

Na10Mn4O9 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Na1+ sites. In the first 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 2.34–2.73 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with two NaO4 tetrahedra, corners with four MnO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, an edgeedge with one NaO5 trigonal bipyramid, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.33–2.38 Å. In the third Na1+ site, Na1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.88 Å. In the fourth 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 2.39–2.74 Å. In the fifth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with two equivalent NaO4 tetrahedra, corners with two equivalent MnO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, edges with two equivalent MnO4 tetrahedra, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.46–2.72 Å. In the sixth Na1+ site, Na1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.36 Å. In the seventh 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 2.57–3.02 Å. In the eighth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two NaO4 tetrahedra, corners with four MnO4 tetrahedra, an edgeedge with one NaO4 tetrahedra, edges with two NaO5 trigonal bipyramids, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.33–2.56 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 2.25–2.75 Å. In the tenth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with four MnO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. There are three shorter (2.32 Å) and one longer (2.35 Å) Na–O bond lengths. In the eleventh Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with four MnO4 tetrahedra, corners with three NaO5 trigonal bipyramids, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.52 Å. In the twelfth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one NaO4 tetrahedra, corners with two MnO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, a cornercorner with one NaO4 trigonal pyramid, edges with two NaO4 tetrahedra, and edges with two MnO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.42–2.79 Å. There are six inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a trigonal planar geometry to three O2- atoms. There are one shorter (2.01 Å) and two longer (2.02 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with two equivalent MnO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, a cornercorner with one NaO4 trigonal pyramid, and an edgeedge with one MnO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.06–2.13 Å. In the third Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two MnO4 tetrahedra, corners with four NaO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, a cornercorner with one NaO4 trigonal pyramid, an edgeedge with one MnO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.07–2.13 Å. In the fourth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two MnO4 tetrahedra, corners with three NaO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, an edgeedge with one MnO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.04–2.13 Å. In the fifth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two equivalent MnO4 tetrahedra, corners with four NaO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, an edgeedge with one MnO4 tetrahedra, and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.07–2.15 Å. In the sixth Mn2+ site, Mn2+ is bonded in a trigonal planar geometry to three O2- atoms. There are two shorter (2.00 Å) and one longer (2.05 Å) Mn–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to six Na1+ and one Mn2+ atom to form distorted ONa6Mn pentagonal bipyramids that share corners with two ONa6Mn pentagonal bipyramids and a cornercorner with one ONa3Mn2 trigonal bipyramid. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Mn2+ atoms. In the third O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two Mn2+ atoms. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two Mn2+ atoms. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two equivalent Mn2+ atoms. In the sixth O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Mn2+ atom. In the seventh O2- site, O2- is bonded to six Na1+ and one Mn2+ atom to form distorted corner-sharing ONa6Mn pentagonal bipyramids. In the eighth O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two equivalent Mn2+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and two Mn2+ atoms. In the tenth O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two Mn2+ atoms. In the eleventh O2- site, O2- is bonded to three Na1+ and two Mn2+ atoms to form corner-sharing ONa3Mn2 trigonal bipyramids. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Mn2+ atom.

36 MATERIALS SCIENCE↗
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 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 NaMn16O32 by Materials Project

NaMn16O32 is zeta iron carbide-derived structured and crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. Na1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Na–O bond lengths are 2.52 Å. There are three inequivalent Mn+3.94+ sites. In the first Mn+3.94+ site, Mn+3.94+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the second Mn+3.94+ site, Mn+3.94+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the third Mn+3.94+ site, Mn+3.94+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.94+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.94+ atoms. In the third O2- site, O2- is bonded to one Na1+ and three Mn+3.94+ atoms to form distorted corner-sharing ONaMn3 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMn8O16 by Materials Project

NaMn8O16 crystallizes in the monoclinic P2 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 two shorter (2.52 Å) and two longer (2.53 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a square co-planar geometry to four O2- atoms. All Na–O bond lengths are 2.52 Å. There are eight 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 1.92–1.99 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 1.93–1.99 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 1.92–1.99 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 1.92–1.98 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 50–51°. There are a spread of Mn–O bond distances ranging from 1.93–1.98 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 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.99 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 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.98 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 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.99 Å. There are sixteen 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 to one Na1+ and three Mn+3.88+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.88+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.88+ atoms. In the twelfth 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 thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.88+ atoms. In the fourteenth 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 fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.88+ atoms. In the sixteenth 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.

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 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↗
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 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 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↗