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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaMg30MnO32 by Materials Project

NaMg30MnO32 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–O bond lengths are 2.26 Å. There are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent MnO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.00–2.25 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.08 Å) and four longer (2.13 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.10–2.15 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.04 Å) and four longer (2.15 Å) Mg–O bond lengths. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one NaO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Mg–O bond distances ranging from 2.10–2.17 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.12–2.16 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Mg–O bond distances ranging from 2.12–2.18 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one NaO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Mg–O bond distances ranging from 2.12–2.15 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.01 Å) and two longer (2.21 Å) Mn–O bond lengths. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one Mn3+ atom to form OMg5Mn octahedra that share corners with six OMg5Mn octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg5Mn octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form a mixture of edge and corner-sharing ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Mn octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the fifth O2- site, O2- is bonded to five Mg2+ and one Mn3+ atom to form a mixture of edge and corner-sharing OMg5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the sixth O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form ONaMg5 octahedra that share corners with six OMg5Mn octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. The O–Mg bond length is 2.00 Å. In the seventh O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form ONaMg5 octahedra that share corners with six OMg5Mn octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of O–Mg bond distances ranging from 2.00–2.15 Å. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six ONaMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the tenth O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form ONaMg5 octahedra that share corners with six OMg5Mn octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. Both O–Mg bond lengths are 2.15 Å. In the eleventh O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form ONaMg5 octahedra that share corners with six OMg5Mn octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are two shorter (2.10 Å) and two longer (2.15 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Hydroxyl Conducting Hydrogels Enable Low-Maintenance Commercially Sized Rechargeable Zn–MnO2 Batteries for Use in Solar Microgrids

Zinc (Zn)–manganese dioxide (MnO2) rechargeable batteries have attracted research interest because of high specific theoretical capacity as well as being environmentally friendly, intrinsically safe and low-cost. Liquid electrolytes, such as potassium hydroxide, are historically used in these batteries; however, many failure mechanisms of the Zn–MnO2 battery chemistry result from the use of liquid electrolytes, including the formation of electrochemically inert phases such as hetaerolite (ZnMn2O4) and the promotion of shape change of the Zn electrode. This manuscript reports on the fundamental and commercial results of gel electrolytes for use in rechargeable Zn–MnO2 batteries as an alternative to liquid electrolytes. The manuscript also reports on novel properties of the gelled electrolyte such as limiting the overdischarge of Zn anodes, which is a problem in liquid electrolyte, and finally its use in solar microgrid applications, which is a first in academic literature. Potentiostatic and galvanostatic tests with the optimized gel electrolyte showed higher capacity retention compared to the tests with the liquid electrolyte, suggesting that gel electrolyte helps reduce Mn3+ dissolution and zincate ion migration from the Zn anode, improving reversibility. Cycling tests for commercially sized prismatic cells showed the gel electrolyte had exceptional cycle life, showing 100% capacity retention for >700 cycles at 9.5 Ah and for >300 cycles at 19 Ah, while the 19 Ah prismatic cell with a liquid electrolyte showed discharge capacity degradation at 100th cycle. We also performed overdischarge protection tests, in which a commercialized prismatic cell with the gel electrolyte was discharged to 0 V and achieved stable discharge capacities, while the liquid electrolyte cell showed discharge capacity fade in the first few cycles. Finally, the gel electrolyte batteries were tested under IEC solar off-grid protocol. It was noted that the gelled Zn–MnO2 batteries outperformed the Pb–acid batteries. Additionally, a designed system nameplated at 2 kWh with a 12 V system with 72 prismatic cells was tested with the same protocol, and it has entered its third year of cycling. This suggests that Zn–MnO2 rechargeable batteries with the gel electrolyte will be an ideal candidate for solar microgrid systems and grid storage in general.

25 ENERGY STORAGE↗
DOE OSTI2020

Materials Data on Li9Mn(SiO5)2 by Materials Project

Li9Mn(SiO5)2 is Aluminum carbonitride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.80–1.93 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four SiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.85–2.14 Å. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.25 Å. In the fourth 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 1.90–2.38 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.46 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two LiO4 tetrahedra, corners with four SiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.22 Å. In the seventh Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.03 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.85–2.14 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four SiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–2.06 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four SiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.84–2.22 Å. In the eleventh 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 1.80–2.18 Å. In the twelfth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.19 Å. In the thirteenth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.26 Å. In the fourteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three SiO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.09 Å. In the fifteenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.61 Å. In the sixteenth 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 1.96–2.17 Å. In the seventeenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four SiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.87–2.16 Å. In the eighteenth 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 1.88–2.64 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ 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 1.83–2.05 Å. In the second Mn3+ site, Mn3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.88–2.10 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with seven LiO4 tetrahedra and corners with two equivalent LiO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two LiO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.72 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with seven LiO4 tetrahedra and corners with two equivalent LiO4 trigonal pyramids. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form distorted OLi3Si tetrahedra that share a cornercorner with one OLi5Mn pentagonal pyramid and corners with two equivalent OLi3Si trigonal pyramids. In the second O2- site, O2- is bonded to three Li1+ and two Mn3+ atoms to form distorted OLi3Mn2 trigonal bipyramids that share corners with two OLi4Mn trigonal bipyramids, an edgeedge with one OLi5Mn pentagonal pyramid, and an edgeedge with one OLi4Si trigonal bipyramid. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom. In the fifth O2- site, O2- is bonded to four Li1+ and one Mn3+ atom to form corner-sharing OLi4Mn trigonal bipyramids. In the sixth O2- site, O2- is bonded to four Li1+ and one Si4+ atom to form distorted OLi4Si trigonal bipyramids that share corners with two equivalent OLi5Mn pentagonal pyramids, a cornercorner with one OLi3Mn2 trigonal bipyramid, and an edgeedge with one OLi3Mn2 trigonal bipyramid. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Mn3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Mn3+ atoms. In the twelfth O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form distorted OLi3Si trigonal pyramids that share a cornercorner with one OLi5Mn pentagonal pyramid and corners with two equivalent OLi3Si tetrahedra. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Li1+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+, one Mn3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded to five Li1+ and one Mn3+ atom to form distorted OLi5Mn pentagonal pyramids that share a cornercorner with one OLi3Si tetrahedra, corners with two equivalent OLi4Si trigonal bipyramids, a cornercorner with one OLi3Si trigonal pyramid, and an edgeedge with one OLi3Mn2 trigonal bipyramid. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3(AgO2)4 by Materials Project

Mn3(AgO2)4 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one AgO4 trigonal pyramid and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.02 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one AgO4 trigonal pyramid and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.01 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one AgO4 trigonal pyramid and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.01 Å. In the fourth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one AgO4 trigonal pyramid and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.01 Å. In the fifth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one AgO4 trigonal pyramid and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.03 Å. In the sixth 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 1.89–2.06 Å. In the seventh Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one AgO4 trigonal pyramid and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.03 Å. In the eighth 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 1.90–2.04 Å. In the ninth 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 1.90–2.00 Å. In the tenth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one AgO4 trigonal pyramid and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.02 Å. In the eleventh Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one AgO4 trigonal pyramid and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.10 Å. In the twelfth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one AgO4 trigonal pyramid and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.00 Å. There are sixteen inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.17 Å) and one longer (2.30 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two O2- atoms. Both Ag–O bond lengths are 2.25 Å. In the third Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.45–2.87 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.28–2.51 Å. In the fifth Ag1+ site, Ag1+ is bonded in a distorted linear geometry to two O2- atoms. There are one shorter (2.09 Å) and one longer (2.15 Å) Ag–O bond lengths. In the sixth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.51–2.71 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.16–2.57 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.11–2.88 Å. In the ninth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.16–2.55 Å. In the tenth Ag1+ site, Ag1+ is bonded to four O2- atoms to form distorted AgO4 trigonal pyramids that share corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–61°. There are a spread of Ag–O bond distances ranging from 2.31–2.62 Å. In the eleventh Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.14–2.42 Å. In the twelfth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.19–2.32 Å. In the thirteenth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.22–2.65 Å. In the fourteenth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.13–2.70 Å. In the fifteenth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.19 Å) and one longer (2.25 Å) Ag–O bond lengths. In the sixteenth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.35–2.58 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mn4+ and one Ag1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn4+ and one Ag1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Mn4+ and one Ag1+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn4+ and one Ag1+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn4+ and one Ag1+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn4+ and two Ag1+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Mn4+ and one Ag1+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn4+ and one Ag1+ atom. In the ninth O2- site, O2- is bonded to two Mn4+ and two Ag1+ atoms to form distorted corner-sharing OMn2Ag2 tetrahedra. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn4+ and two Ag1+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn4+ and two Ag1+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn4+ and one Ag1+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn4+ and one Ag1+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn4+ and two Ag1+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn4+ and two Ag1+ atoms. In the sixteenth O2- site, O2- is bonded to two Mn4+ and two Ag1+ atoms to form distorted corner-sharing OMn2Ag2 tetrahedra. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn4+ and three Ag1+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Mn4+ and two Ag1+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted water-like geometry to two Mn4+ and two Ag1+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three Mn4+ and two Ag1+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Mn4+ and one Ag1+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn4+ and two Ag1+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Mn4+ and three Ag1+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn4+ and three Ag1+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn4+ and three Ag1+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn4+ and two Ag1+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn4+ and two Ag1+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Mn4+ and one Ag1+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn4+ and one Ag1+ atom. In the thirtieth O2- site, O2- is bonded in a distorted water-like geometry to two Mn4+ and two Ag1+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted tetrahedral geometry to two Mn4+ and two Ag1+ atoms. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn4+ and two Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na8Zr3Ti3Mn2Si8(O17F)2 by Materials Project

Na8Zr3Ti3Mn2Si8(O17F)2 is Esseneite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight 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 2.29–2.93 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.41–2.95 Å. The Na–F bond length is 2.24 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.36–2.94 Å. The Na–F bond length is 2.22 Å. In the fourth 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 2.30–2.88 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.42–2.70 Å. The Na–F bond length is 2.43 Å. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.37–2.71 Å. The Na–F bond length is 2.46 Å. In the seventh Na1+ site, Na1+ is bonded to seven O2- and one F1- atom to form distorted NaO7F hexagonal bipyramids that share edges with two equivalent TiO6 octahedra, edges with two equivalent MnO5F octahedra, and edges with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.70 Å. The Na–F bond length is 2.24 Å. In the eighth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.28–2.81 Å. The Na–F bond length is 2.24 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one MnO5F octahedra, corners with five SiO4 tetrahedra, and an edgeedge with one ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Zr–O bond distances ranging from 2.02–2.38 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one MnO5F octahedra, corners with five SiO4 tetrahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Zr–O bond distances ranging from 2.06–2.27 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one MnO5F octahedra, corners with five SiO4 tetrahedra, and an edgeedge with one ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of Zr–O bond distances ranging from 2.04–2.27 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two ZrO6 octahedra, corners with four SiO4 tetrahedra, edges with two equivalent NaO7F hexagonal bipyramids, and edges with two equivalent MnO5F octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Ti–O bond distances ranging from 1.91–2.06 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one TiO6 octahedra, corners with four SiO4 tetrahedra, and edges with two equivalent MnO5F octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of Ti–O bond distances ranging from 1.91–2.08 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one MnO5F octahedra, corners with five SiO4 tetrahedra, and an edgeedge with one ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 44–64°. There are a spread of Ti–O bond distances ranging from 1.83–2.35 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to five O2- and one F1- atom to form distorted MnO5F octahedra that share corners with two ZrO6 octahedra, corners with two SiO4 tetrahedra, edges with two equivalent NaO7F hexagonal bipyramids, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 59–64°. There are a spread of Mn–O bond distances ranging from 1.79–2.30 Å. The Mn–F bond length is 2.08 Å. In the second Mn3+ site, Mn3+ is bonded to five O2- and one F1- atom to form distorted MnO5F octahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one TiO6 octahedra, corners with two SiO4 tetrahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 61–64°. There are a spread of Mn–O bond distances ranging from 1.78–2.40 Å. The Mn–F bond length is 2.09 Å. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one MnO5F octahedra, corners with two equivalent ZrO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one NaO7F hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 43–64°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one MnO5F octahedra, corners with two equivalent ZrO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one NaO7F hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 42–64°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one MnO5F octahedra, corners with two equivalent ZrO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–64°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO5F octahedra, corners with three TiO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–64°. There is one shorter (1.63 Å) and three longer (1.65 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three ZrO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one NaO7F hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 32–56°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra, corners with two TiO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one NaO7F hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 33–56°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three ZrO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–57°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, corners with three TiO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are thirty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Zr4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Zr4+, one Ti4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Zr4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Zr4+, one Ti4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Ti4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Ti4+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Zr4+, one Ti4+, and one Mn3+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Zr4+, one Ti4+, and one Mn3+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Zr4+, one Ti4+, and one Mn3+ atom. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two Ti4+, and one Mn3+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ti4+, one Mn3+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ti4+, one Mn3+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ti4+, one Mn3+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ti4+, one Mn3+, and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted linear geometry to three Na1+ and two Si4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted linear geometry to three Na1+ and two Si4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted linear geometry to three Na1+ and two Si4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to three Na1+ and two Si4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ti4+, and one Si4+ atom. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to thr

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li13Mn3Nb2O16 by Materials Project

Li13Nb2Mn3O16 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with three equivalent NbO6 octahedra, a cornercorner with one LiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 38–75°. There are a spread of Li–O bond distances ranging from 1.83–1.99 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.58 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.42 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three NbO6 octahedra, corners with three equivalent MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–71°. There are a spread of Li–O bond distances ranging from 1.90–2.03 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with two LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Li–O bond distances ranging from 2.05–2.42 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.45 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three equivalent NbO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four equivalent MnO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Li–O bond distances ranging from 2.04–2.34 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with three equivalent NbO6 octahedra, corners with four MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of Li–O bond distances ranging from 1.81–2.20 Å. In the ninth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.56 Å. In the tenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.31 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent MnO6 octahedra, corners with five LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Nb–O bond distances ranging from 1.97–2.07 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three equivalent LiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–47°. There are a spread of Nb–O bond distances ranging from 1.93–2.18 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with two LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Mn–O bond distances ranging from 1.97–2.31 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with five LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Mn–O bond distances ranging from 1.89–2.23 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Nb5+, and one Mn3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded to four Li1+, one Nb5+, and one Mn3+ atom to form OLi4MnNb octahedra that share a cornercorner with one OLi3Mn2 trigonal bipyramid, edges with four OLi4MnNb octahedra, and an edgeedge with one OLi3Mn2 trigonal bipyramid. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Nb5+, and one Mn3+ atom. In the sixth O2- site, O2- is bonded in a 7-coordinate geometry to five Li1+, one Nb5+, and one Mn3+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Mn3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to five Li1+ and two equivalent Mn3+ atoms. In the ninth O2- site, O2- is bonded to three Li1+, one Nb5+, and two equivalent Mn3+ atoms to form OLi3Mn2Nb octahedra that share corners with two equivalent OLi3Mn2 trigonal bipyramids and edges with four equivalent OLi4MnNb octahedra. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, one Nb5+, and two equivalent Mn3+ atoms. In the eleventh O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Mn3+ atom. In the twelfth O2- site, O2- is bonded to three Li1+ and two equivalent Mn3+ atoms to form a mixture of distorted corner and edge-sharing OLi3Mn2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 74–88°.

36 MATERIALS SCIENCE↗