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DOE OSTI2020

Materials Data on Li8TiMn3O12 by Materials Project

Li8TiMn3O12 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent MnO6 octahedra, corners with eight LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five LiO6 octahedra, and faces with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–52°. There are a spread of Li–O bond distances ranging from 2.05–2.16 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent MnO6 octahedra, corners with six LiO6 octahedra, edges with three LiO6 octahedra, edges with three MnO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Li–O bond distances ranging from 2.08–2.16 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent MnO6 octahedra, corners with eight LiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with five LiO6 octahedra, and faces with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 38–52°. There are a spread of Li–O bond distances ranging from 2.07–2.15 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, corners with six MnO6 octahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three LiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Li–O bond distances ranging from 2.07–2.17 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent TiO6 octahedra, corners with six LiO6 octahedra, edges with three LiO6 octahedra, edges with three MnO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Li–O bond distances ranging from 2.11–2.17 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, corners with six MnO6 octahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent TiO6 octahedra, edges with three LiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Li–O bond distances ranging from 2.13–2.20 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent MnO6 octahedra, corners with eight LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five LiO6 octahedra, and faces with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Li–O bond distances ranging from 2.03–2.15 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with eight LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five LiO6 octahedra, and faces with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–50°. There are a spread of Li–O bond distances ranging from 2.06–2.13 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with ten LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four LiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. There are three inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with ten LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four LiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–53°. There is four shorter (1.94 Å) and two longer (1.96 Å) Mn–O bond length. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with ten LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four LiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with ten LiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four LiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+, one Ti4+, and one Mn4+ atom to form a mixture of distorted edge and corner-sharing OLi4TiMn pentagonal pyramids. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two Mn4+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Ti4+, and one Mn4+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two Mn4+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Ti4+, and one Mn4+ atom. In the sixth O2- site, O2- is bonded to four Li1+ and two Mn4+ atoms to form a mixture of distorted edge and corner-sharing OLi4Mn2 pentagonal pyramids. In the seventh O2- site, O2- is bonded to four Li1+ and two Mn4+ atoms to form a mixture of distorted edge and corner-sharing OLi4Mn2 pentagonal pyramids. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Ti4+, and one Mn4+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two Mn4+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Ti4+, and one Mn4+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two Mn4+ atoms. In the twelfth O2- site, O2- is bonded to four Li1+, one Ti4+, and one Mn4+ atom to form a mixture of distorted edge and corner-sharing OLi4TiMn pentagonal pyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li4Ti4Mn5O18 by Materials Project

Li4Ti4Mn5O18 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first 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 2.10–2.59 Å. In the second 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 2.16–2.76 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra and edges with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ti–O bond distances ranging from 1.92–2.09 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent MnO5 square pyramids and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.04 Å. There are three inequivalent Mn+3.20+ sites. In the first Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. All Mn–O bond lengths are 1.95 Å. In the second Mn+3.20+ site, Mn+3.20+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with two equivalent MnO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Mn–O bond distances ranging from 1.95–2.16 Å. In the third Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent MnO5 square pyramids, and edges with four MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.96–2.26 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three Mn+3.20+ atoms to form a mixture of corner and edge-sharing OLi2Mn3 square pyramids. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent Mn+3.20+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Ti4+, and two equivalent Mn+3.20+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.20+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Li1+ and three Ti4+ atoms to form distorted OLi2Ti3 trigonal bipyramids that share corners with two equivalent OLi2Mn3 trigonal bipyramids and edges with three OLi2Ti3 trigonal bipyramids. In the eighth O2- site, O2- is bonded to two equivalent Li1+ and three Mn+3.20+ atoms to form distorted OLi2Mn3 trigonal bipyramids that share a cornercorner with one OLi2Mn3 square pyramid, corners with two equivalent OLi2Ti3 trigonal bipyramids, and edges with three OLi2Ti3 trigonal bipyramids. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two equivalent Ti4+, and one Mn+3.20+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2TiMn2O5 by Materials Project

Li2TiMn2O5 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four MnO6 octahedra, edges with four LiO6 octahedra, edges with four TiO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 2–17°. There are a spread of Li–O bond distances ranging from 2.12–2.26 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with three TiO6 octahedra, and edges with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Li–O bond distances ranging from 2.09–2.55 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with three TiO6 octahedra, and edges with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–17°. There are a spread of Li–O bond distances ranging from 2.12–2.30 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, corners with two equivalent MnO6 octahedra, edges with three TiO6 octahedra, edges with four LiO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Li–O bond distances ranging from 2.09–2.58 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, corners with two equivalent MnO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Ti–O bond distances ranging from 1.96–2.08 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, corners with two equivalent MnO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ti–O bond distances ranging from 1.98–2.11 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four MnO6 octahedra, edges with three TiO6 octahedra, edges with four MnO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Mn–O bond distances ranging from 2.13–2.28 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, corners with two equivalent MnO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–17°. There are a spread of Mn–O bond distances ranging from 2.13–2.27 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four MnO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four TiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–17°. There are a spread of Mn–O bond distances ranging from 2.11–2.27 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, corners with two equivalent MnO6 octahedra, edges with two equivalent TiO6 octahedra, edges with five LiO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Mn–O bond distances ranging from 2.18–2.26 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two Ti4+, and one Mn2+ atom to form OLi3Ti2Mn octahedra that share corners with six OLi2TiMn3 octahedra and edges with twelve OLi3Ti2Mn octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the second O2- site, O2- is bonded to two Li1+, one Ti4+, and three Mn2+ atoms to form a mixture of edge and corner-sharing OLi2TiMn3 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. In the third O2- site, O2- is bonded to three Li1+, one Ti4+, and two Mn2+ atoms to form distorted OLi3TiMn2 octahedra that share corners with six OLi2TiMn3 octahedra and edges with twelve OLi3Ti2Mn octahedra. The corner-sharing octahedra tilt angles range from 1–16°. In the fourth O2- site, O2- is bonded to two Li1+, one Ti4+, and three Mn2+ atoms to form OLi2TiMn3 octahedra that share corners with six OLi2TiMn3 octahedra and edges with twelve OLi3Ti2Mn octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the fifth O2- site, O2- is bonded to two Li1+, one Ti4+, and three Mn2+ atoms to form distorted OLi2TiMn3 octahedra that share corners with six OLi2TiMn3 octahedra and edges with twelve OLi3Ti2Mn octahedra. The corner-sharing octahedra tilt angles range from 0–16°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2TiMn3O8 by Materials Project

Li2TiMn3O8 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Li–O bond distances ranging from 1.96–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–67°. There are a spread of Li–O bond distances ranging from 1.99–2.09 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–66°. There are a spread of Li–O bond distances ranging from 1.98–2.12 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 2.01–2.04 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Li–O bond distances ranging from 1.97–2.04 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Li–O bond distances ranging from 1.97–2.06 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 1.95–2.05 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Li–O bond distances ranging from 1.99–2.04 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.06 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.86–2.11 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.10 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.06 Å. There are twelve inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the second Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.29 Å. In the third Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.18 Å. In the fourth Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.21 Å. In the fifth Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.27 Å. In the sixth Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.23 Å. In the seventh Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the eighth Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.27 Å. In the ninth Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. In the tenth Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.18 Å. In the eleventh Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.28 Å. In the twelfth Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.97 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Mn+3.33+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Mn+3.33+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.33+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Mn+3.33+ atoms to form distorted OLiTiMn2 trigonal pyramids that share corners with two OLiMn3 tetrahedra, corners with two OLiTiMn2 trigonal pyramids, and an edgeedge with one OLiMn3 trigonal pyramid. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Mn+3.33+ atoms to form distorted OLiTiMn2 tetrahedra that share a cornercorner with one OLiMn3 tetrahedra and corners with four OLiTiMn2 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Li1+ and three Mn+3.33+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with three OLiMn3 tetrahedra, a cornercorner with one OLiTiMn2 trigonal pyramid, and an edgeedge with one OLiTiMn2 trigonal pyramid. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Mn+3.33+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Mn+3.33+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Mn+3.33+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Mn+3.33+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.33+ atoms. In the twelfth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Mn+3.33+ atoms to form distorted OLiTiMn2 trigonal pyramids that share a cornercorner with one OLiTiMn2 tetrahedra, corners with four OLiTiMn2 trigonal pyramids, and an edgeedge with one OLiMn3 tetrahedra. In the thirteenth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Mn+3.33+ atoms to form distorted OLiTiMn2 trigonal pyramids that share corners with two OLiMn3 tetrahedra and corners with five OLiTiMn2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the fifteenth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Mn+3.33+ atoms to form distorted OLiTiMn2 trigonal pyramids that share corners with two OLiMn3 tetrahedra, corners with four OLiTiMn2 trigonal pyramids, and edges with two OLiMn3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Mn+3.33+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Mn+3.33+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Mn+3.33+ atoms. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.33+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with two OLiMn3 tetrahedra, corners with five OLiTiMn2 trigonal pyramids, and edges with two OLiTiMn2 trigonal pyramids. In the twentieth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Mn+3.33+ atoms to form distorted OLiTiMn2 trigonal pyramids that share corners with two OLiMn3 tetrahedra, corners with four OLiTiMn2 trigonal pyramids, and an edgeedge with one OLiMn3 trigonal pyramid. In the twenty-first O2- site, O2- is bonded to one Li1+, one Ti4+, and two Mn+3.33+ atoms to form distorted OLiTiMn2 trigonal pyramids that share a cornercorner with one OLiMn3 tetrahedra, corners with five OLiTiMn2 trigonal pyramids, and edges with two OLiMn3 trigonal pyramids. In the twenty-second O2- site, O2- is bonded to one Li1+ and three Mn+3.33+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with two OLiMn3 tetrahedra, corners with five OLiTiMn2 trigonal pyramids, and an edgeedge with one OLiTiMn2 trigonal pyramid. In the twenty-third O2- site, O2- is bonded to one Li1+, one Ti4+, and two Mn+3.33+ atoms to form distorted OLiTiMn2 trigonal pyramids that share a cornercorner with one OLiTiMn2 tetrahedra, corners with five OLiTiMn2 trigonal pyramids, edges with two OLiMn3 tetrahedra, and an edgeedge with one OLiTiMn2 trigonal pyramid. In the twenty-fourth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Mn+3.33+ atoms to form distorted OLiTiMn2 trigonal pyramids that share corners with four OLiTiMn2 trigonal pyramids, edges with two OLiMn3 tetrahedra, and an edgeedge with one OLiTiMn2 trigonal pyramid. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Mn+3.33+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Mn+3.33+ atoms. In the twenty-seventh O2- site, O2- is bonded to one Li1+ and three Mn+3.33+ atoms to form distorted OLiMn3 tetrahed

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2TiMn2O6 by Materials Project

Li2TiMn2O6 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent TiO6 octahedra, corners with four equivalent MnO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 23–68°. There are two shorter (2.02 Å) and two longer (2.14 Å) Li–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with eight equivalent LiO4 trigonal pyramids and edges with six equivalent MnO6 octahedra. There are four shorter (1.99 Å) and two longer (2.01 Å) Ti–O bond lengths. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent LiO4 trigonal pyramids, edges with three equivalent TiO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with two equivalent LiO4 trigonal pyramids. There are four shorter (1.95 Å) and two longer (2.34 Å) Mn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Ti4+, and two equivalent Mn3+ atoms to form a mixture of distorted corner and edge-sharing OLi2TiMn2 square pyramids. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+ and two equivalent Mn3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2Ti3MnO8 by Materials Project

Li2MnTi3O8 is Spinel-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent MnO6 octahedra and corners with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–66°. There are three shorter (2.00 Å) and one longer (2.16 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.82 Å) and three longer (1.94 Å) Li–O bond length. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Ti–O bond distances ranging from 1.96–2.03 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, and edges with three equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are three shorter (2.16 Å) and three longer (2.31 Å) Mn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Mn2+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Mn2+ atom to form distorted OLiTi2Mn tetrahedra that share corners with four OLiTi2Mn tetrahedra, a cornercorner with one OLiTi3 trigonal pyramid, edges with two equivalent OLiTi2Mn tetrahedra, and an edgeedge with one OLiTi3 trigonal pyramid. In the third O2- site, O2- is bonded to one Li1+ and three equivalent Ti4+ atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three equivalent Ti4+ atoms to form distorted OLiTi3 tetrahedra that share corners with six equivalent OLiTi2Mn tetrahedra and corners with three equivalent OLiTi3 trigonal pyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LiTi2Mn3O10 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

Results for “Li-Mn-O-Ti”

Materials Data on Li8TiMn3O12 by Materials Project

Materials Data on Li4Ti4Mn5O18 by Materials Project

Materials Data on Li2TiMn2O5 by Materials Project

Materials Data on Li2TiMn3O8 by Materials Project

Materials Data on Li2TiMn2O6 by Materials Project

Materials Data on Li2Ti3MnO8 by Materials Project

Materials Data on LiTi2Mn3O10 by Materials Project

Materials Data on Li2Ti2Mn3O10 by Materials Project

Materials Data on Li3Ti2Mn3O10 by Materials Project

Materials Data on Li3Ti2MnO6 by Materials Project

Materials Data on Li5Ti2Mn3O10 by Materials Project

Materials Data on Li5Ti2Mn3O10 by Materials Project

Materials Data on LiTiMnO4 by Materials Project

Materials Data on Li3Ti4MnO12 by Materials Project

Materials Data on Li5Ti2Mn5O12 by Materials Project