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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na3LiMn5O9 by Materials Project

Na3LiMn5O9 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, an edgeedge with one LiO6 octahedra, edges with five MnO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Na–O bond distances ranging from 2.34–2.50 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, an edgeedge with one LiO6 octahedra, edges with five MnO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 13–24°. There are a spread of Na–O bond distances ranging from 2.34–2.49 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, an edgeedge with one LiO6 octahedra, edges with five MnO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Na–O bond distances ranging from 2.34–2.54 Å. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three NaO6 octahedra, corners with three MnO6 octahedra, edges with three NaO6 octahedra, and edges with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 11–24°. There are a spread of Li–O bond distances ranging from 2.05–2.51 Å. There are five inequivalent Mn+2.80+ sites. In the first Mn+2.80+ site, Mn+2.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three NaO6 octahedra, corners with three MnO6 octahedra, edges with three NaO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Mn–O bond distances ranging from 1.93–2.38 Å. In the second Mn+2.80+ site, Mn+2.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three NaO6 octahedra, corners with three MnO6 octahedra, edges with three NaO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Mn–O bond distances ranging from 1.93–2.34 Å. In the third Mn+2.80+ site, Mn+2.80+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two MnO6 octahedra, corners with three NaO6 octahedra, an edgeedge with one LiO6 octahedra, edges with three NaO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Mn–O bond distances ranging from 1.96–2.52 Å. In the fourth Mn+2.80+ site, Mn+2.80+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two MnO6 octahedra, corners with three NaO6 octahedra, an edgeedge with one LiO6 octahedra, edges with three NaO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Mn–O bond distances ranging from 1.96–2.51 Å. In the fifth Mn+2.80+ site, Mn+2.80+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two MnO6 octahedra, corners with three NaO6 octahedra, an edgeedge with one LiO6 octahedra, edges with three NaO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–16°. There are a spread of Mn–O bond distances ranging from 2.13–2.29 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and five Mn+2.80+ atoms to form distorted OLiMn5 octahedra that share corners with five ONa3LiMn2 octahedra and edges with eleven OLiMn5 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. In the second O2- site, O2- is bonded to one Li1+ and five Mn+2.80+ atoms to form OLiMn5 octahedra that share corners with five ONa3LiMn2 octahedra and edges with eleven OLiMn5 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the third O2- site, O2- is bonded to three Na1+, one Li1+, and two Mn+2.80+ atoms to form a mixture of distorted edge and corner-sharing ONa3LiMn2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the fourth O2- site, O2- is bonded to three Na1+, one Li1+, and two Mn+2.80+ atoms to form a mixture of distorted edge and corner-sharing ONa3LiMn2 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to three Na1+, one Li1+, and two Mn+2.80+ atoms. In the sixth O2- site, O2- is bonded to three Na1+ and three Mn+2.80+ atoms to form a mixture of distorted edge and corner-sharing ONa3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. In the seventh O2- site, O2- is bonded to three Na1+ and three Mn+2.80+ atoms to form a mixture of distorted edge and corner-sharing ONa3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. In the eighth O2- site, O2- is bonded to three Na1+ and three Mn+2.80+ atoms to form a mixture of distorted edge and corner-sharing ONa3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the ninth O2- site, O2- is bonded to one Li1+ and five Mn+2.80+ atoms to form distorted OLiMn5 octahedra that share corners with five ONa3LiMn2 octahedra and edges with eleven OLiMn5 octahedra. The corner-sharing octahedra tilt angles range from 6–13°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Li6Mn5O9 by Materials Project

Na3Li6Mn5O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with three LiO4 tetrahedra, corners with five MnO4 tetrahedra, edges with six NaO6 octahedra, an edgeedge with one LiO4 tetrahedra, and edges with five MnO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.46–2.74 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with three LiO4 tetrahedra, corners with five MnO4 tetrahedra, edges with six NaO6 octahedra, an edgeedge with one LiO4 tetrahedra, and edges with five MnO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.46–2.74 Å. In the third Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with three LiO4 tetrahedra, corners with five MnO4 tetrahedra, edges with six NaO6 octahedra, an edgeedge with one LiO4 tetrahedra, and edges with five MnO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.54–2.67 Å. There are six inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three NaO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three MnO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Li–O bond distances ranging from 1.90–2.09 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three NaO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three MnO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Li–O bond distances ranging from 1.90–2.09 Å. In the third Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with three NaO6 octahedra, corners with seven MnO4 tetrahedra, edges with three NaO6 octahedra, and edges with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–29°. There are a spread of Li–O bond distances ranging from 2.00–2.29 Å. In the fourth Li site, Li is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.97–2.09 Å. In the fifth Li site, Li is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are two shorter (2.01 Å) and one longer (2.06 Å) Li–O bond lengths. In the sixth Li site, Li is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.12 Å. There are five inequivalent Mn sites. In the first Mn site, Mn is bonded to four O atoms to form distorted MnO4 tetrahedra that share corners with three NaO6 octahedra, corners with two LiO4 tetrahedra, corners with seven MnO4 tetrahedra, and edges with three NaO6 octahedra. The corner-sharing octahedra tilt angles range from 15–22°. There are a spread of Mn–O bond distances ranging from 2.10–2.27 Å. In the second Mn site, Mn is bonded to four O atoms to form distorted MnO4 tetrahedra that share corners with three NaO6 octahedra, corners with two LiO4 tetrahedra, corners with seven MnO4 tetrahedra, and edges with three NaO6 octahedra. The corner-sharing octahedra tilt angles range from 16–22°. There are a spread of Mn–O bond distances ranging from 2.10–2.28 Å. In the third Mn site, Mn is bonded to four O atoms to form distorted MnO4 tetrahedra that share corners with three NaO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with four MnO4 tetrahedra, edges with three NaO6 octahedra, and edges with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–30°. There are a spread of Mn–O bond distances ranging from 2.04–2.19 Å. In the fourth Mn site, Mn is bonded to four O atoms to form distorted MnO4 tetrahedra that share corners with three NaO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with four MnO4 tetrahedra, edges with three NaO6 octahedra, and edges with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–30°. There are a spread of Mn–O bond distances ranging from 2.05–2.19 Å. In the fifth Mn site, Mn is bonded to four O atoms to form distorted MnO4 tetrahedra that share corners with three NaO6 octahedra, corners with three LiO4 tetrahedra, corners with six MnO4 tetrahedra, and edges with three NaO6 octahedra. The corner-sharing octahedra tilt angles range from 15–20°. There are a spread of Mn–O bond distances ranging from 2.12–2.19 Å. There are nine inequivalent O sites. In the first O site, O is bonded to five Li and two Mn atoms to form distorted OLi5Mn2 pentagonal bipyramids that share corners with two ONa3LiMn2 octahedra, corners with two OLi5Mn2 pentagonal bipyramids, and edges with four OLi6Mn pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 60–76°. In the second O site, O is bonded to five Li and two Mn atoms to form distorted OLi5Mn2 pentagonal bipyramids that share corners with two ONa3LiMn2 octahedra, corners with two OLi5Mn2 pentagonal bipyramids, and edges with four OLi6Mn pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 61–62°. In the third O site, O is bonded in a 7-coordinate geometry to three Na, two Li, and two Mn atoms. In the fourth O site, O is bonded to three Na, one Li, and two Mn atoms to form distorted ONa3LiMn2 octahedra that share a cornercorner with one ONa3Mn3 octahedra, corners with three OLi5Mn2 pentagonal bipyramids, and an edgeedge with one ONa3Mn3 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fifth O site, O is bonded in a 7-coordinate geometry to three Na, two Li, and two Mn atoms. In the sixth O site, O is bonded in a 6-coordinate geometry to three Na and three Mn atoms. In the seventh O site, O is bonded to three Na and three Mn atoms to form distorted ONa3Mn3 octahedra that share a cornercorner with one ONa3LiMn2 octahedra, corners with three OLi5Mn2 pentagonal bipyramids, and an edgeedge with one ONa3LiMn2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the eighth O site, O is bonded in a 6-coordinate geometry to three Na and three Mn atoms. In the ninth O site, O is bonded to six Li and one Mn atom to form distorted OLi6Mn pentagonal bipyramids that share corners with two ONa3LiMn2 octahedra, corners with two OLi5Mn2 pentagonal bipyramids, and edges with four OLi5Mn2 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 62–63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Li5Mn5O9 by Materials Project

Na3Li5Mn5O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five MnO4 tetrahedra, edges with three equivalent NaO6 octahedra, and edges with two MnO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.44–2.69 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 2.41–2.81 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five MnO4 tetrahedra, edges with three equivalent NaO6 octahedra, and edges with two MnO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.49–2.57 Å. There are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.49 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.51 Å. In the third Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.69 Å. In the fourth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.95 Å) and two longer (1.98 Å) Li–O bond length. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two NaO6 octahedra, corners with three MnO4 tetrahedra, and edges with five MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–56°. There are a spread of Li–O bond distances ranging from 1.90–2.04 Å. There are five inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two NaO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with eight MnO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Mn–O bond distances ranging from 2.03–2.16 Å. In the second Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two NaO6 octahedra, corners with six MnO4 tetrahedra, edges with two NaO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of Mn–O bond distances ranging from 2.06–2.22 Å. In the third Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two NaO6 octahedra, corners with six MnO4 tetrahedra, edges with two NaO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–27°. There are a spread of Mn–O bond distances ranging from 2.05–2.19 Å. In the fourth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two NaO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with eight MnO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Mn–O bond distances ranging from 2.03–2.14 Å. In the fifth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two NaO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with eight MnO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 2.03–2.15 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+, one Li1+, and two Mn2+ atoms to form distorted ONa3LiMn2 octahedra that share a cornercorner with one OLi2Mn3 trigonal bipyramid and edges with three equivalent ONa3LiMn2 octahedra. In the second O2- site, O2- is bonded in a 7-coordinate geometry to three Na1+, two Li1+, and two Mn2+ atoms. In the third O2- site, O2- is bonded to three Na1+, one Li1+, and two Mn2+ atoms to form distorted ONa3LiMn2 octahedra that share a cornercorner with one OLi2Mn3 trigonal bipyramid and edges with three equivalent ONa3LiMn2 octahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+, three Li1+, and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+, three Li1+, and one Mn2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+, three Li1+, and one Mn2+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two Li1+ and four Mn2+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+ and four Mn2+ atoms. In the ninth O2- site, O2- is bonded to two Li1+ and three Mn2+ atoms to form distorted corner-sharing OLi2Mn3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 64°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Li5Mn5O9 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↗
DOE OSTI2020

Materials Data on Na5LiMn2O8 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↗
DOE OSTI2020

Materials Data on Na3Li4Mn5O9 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↗