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DOE OSTI2020

Materials Data on Li2Mg3Ti6O16 by Materials Project

Li2Mg3Ti6O16 is beta indium sulfide-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two 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 LiO4 tetrahedra, corners with four MgO4 tetrahedra, and edges with six TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.15–2.18 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are one shorter (1.99 Å) and three longer (2.02 Å) Li–O bond lengths. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Mg–O bond distances ranging from 1.97–1.99 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There is one shorter (1.98 Å) and three longer (1.99 Å) Mg–O bond length. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Mg–O bond distances ranging from 1.97–1.99 Å. There are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five MgO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.09 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five MgO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.87–2.10 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four MgO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.87–2.08 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four MgO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.86–2.11 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four MgO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.09 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five MgO4 tetrahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.10 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Mg2+, and two Ti4+ atoms to form distorted OLiMgTi2 trigonal pyramids that share corners with eight OLiTi3 trigonal pyramids and edges with three OMgTi3 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, one Mg2+, and two Ti4+ atoms to form distorted OLiMgTi2 trigonal pyramids that share corners with eight OLiTi3 trigonal pyramids and edges with three OMgTi3 trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ti4+ atoms. In the fourth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form a mixture of distorted corner and edge-sharing OLi2Ti2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded to one Mg2+ and three Ti4+ atoms to form distorted OMgTi3 trigonal pyramids that share corners with four OMgTi3 trigonal pyramids and edges with three OLi2Ti2 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Li1+, one Mg2+, and two Ti4+ atoms to form distorted OLiMgTi2 trigonal pyramids that share corners with four OLiMgTi2 trigonal pyramids and edges with three OLi2Ti2 trigonal pyramids. In the eighth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with eight OMgTi3 trigonal pyramids and edges with three OLi2Ti2 trigonal pyramids. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded to one Mg2+ and three Ti4+ atoms to form a mixture of distorted corner and edge-sharing OMgTi3 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded to one Li1+, one Mg2+, and two Ti4+ atoms to form a mixture of distorted corner and edge-sharing OLiMgTi2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted corner-sharing OLiTi3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5MgTi12O24 by Materials Project

Li5MgTi12O24 is Spinel-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are three shorter (2.02 Å) and one longer (2.07 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. All Li–O bond lengths are 2.02 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are three shorter (2.04 Å) and one longer (2.05 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are three shorter (2.00 Å) and one longer (2.11 Å) Li–O bond lengths. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are one shorter (1.99 Å) and three longer (2.02 Å) Li–O bond lengths. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent TiO4 tetrahedra, and edges with six TiO6 octahedra. There are three shorter (2.06 Å) and three longer (2.13 Å) Mg–O bond lengths. There are six inequivalent Ti+3.42+ sites. In the first Ti+3.42+ site, Ti+3.42+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are one shorter (2.01 Å) and five longer (2.02 Å) Ti–O bond lengths. In the second Ti+3.42+ site, Ti+3.42+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO4 tetrahedra, corners with five LiO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.98–2.13 Å. In the third Ti+3.42+ site, Ti+3.42+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. All Ti–O bond lengths are 2.01 Å. In the fourth Ti+3.42+ site, Ti+3.42+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are three shorter (2.01 Å) and three longer (2.05 Å) Ti–O bond lengths. In the fifth Ti+3.42+ site, Ti+3.42+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.14 Å. In the sixth Ti+3.42+ site, Ti+3.42+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There is three shorter (1.90 Å) and one longer (1.93 Å) Ti–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Ti+3.42+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Ti+3.42+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and three Ti+3.42+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+, one Mg2+, and two equivalent Ti+3.42+ atoms to form distorted OLiMgTi2 trigonal pyramids that share corners with four equivalent OLiTi3 tetrahedra, corners with two equivalent OLiMgTi2 trigonal pyramids, and edges with three OLiMgTi2 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+ and three Ti+3.42+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+ and three equivalent Ti+3.42+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ti+3.42+ atoms. In the eighth O2- site, O2- is bonded to one Li1+ and three equivalent Ti+3.42+ atoms to form distorted OLiTi3 trigonal pyramids that share corners with six equivalent OLiTi3 tetrahedra, corners with three equivalent OLiTi3 trigonal pyramids, and edges with three equivalent OLiMgTi2 trigonal pyramids. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.42+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ti+3.42+ atoms. In the eleventh O2- site, O2- is bonded to one Li1+ and three equivalent Ti+3.42+ atoms to form corner-sharing OLiTi3 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three equivalent Ti+3.42+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mg3Ti6O16 by Materials Project

Li2Mg3Ti6O16 crystallizes in the monoclinic P2_1 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 a cornercorner with one LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five MgO4 tetrahedra, and edges with six TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.15–2.17 Å. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–64°. There is two shorter (1.98 Å) and two longer (1.99 Å) Mg–O bond length. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Mg–O bond distances ranging from 1.97–2.00 Å. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Mg–O bond distances ranging from 1.97–2.00 Å. There are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five MgO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.10 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five MgO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.83–2.15 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four MgO4 tetrahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.87–2.13 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four MgO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.86–2.10 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four MgO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.05 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five MgO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.04 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two Ti4+ atoms. In the second O2- site, O2- is bonded to one Mg2+ and three Ti4+ atoms to form distorted OMgTi3 trigonal pyramids that share corners with two OLiTi3 trigonal pyramids and edges with three OLiMgTi2 trigonal pyramids. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded to one Li1+, one Mg2+, and two Ti4+ atoms to form distorted OLiMgTi2 trigonal pyramids that share corners with two OLi2Ti2 trigonal pyramids and edges with three OLiMgTi2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ti4+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded to one Li1+, one Mg2+, and two Ti4+ atoms to form distorted OLiMgTi2 trigonal pyramids that share corners with four OMgTi3 trigonal pyramids and edges with three OLiMgTi2 trigonal pyramids. In the tenth O2- site, O2- is bonded to one Mg2+ and three Ti4+ atoms to form distorted corner-sharing OMgTi3 trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Li1+, one Mg2+, and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLiMgTi2 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mg2+, and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with six OLiMgTi2 trigonal pyramids and an edgeedge with one OLiTi3 trigonal pyramid. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 trigonal pyramids that share corners with six OLiMgTi2 trigonal pyramids and an edgeedge with one OLi2Ti2 trigonal pyramid. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mg2+, and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Mg3Ti6O16 by Materials Project

Li3Mg3Ti6O16 is Spinel-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three 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 LiO4 tetrahedra, corners with four MgO4 tetrahedra, and edges with six TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.13–2.16 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are two shorter (2.01 Å) and two longer (2.02 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five MgO4 tetrahedra, and edges with six TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.13–2.16 Å. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There is three shorter (1.98 Å) and one longer (1.99 Å) Mg–O bond length. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There is two shorter (1.98 Å) and two longer (2.00 Å) Mg–O bond length. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There is two shorter (1.98 Å) and two longer (2.00 Å) Mg–O bond length. There are six inequivalent Ti+3.83+ sites. In the first Ti+3.83+ site, Ti+3.83+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five MgO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.08 Å. In the second Ti+3.83+ site, Ti+3.83+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five MgO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.87–2.11 Å. In the third Ti+3.83+ site, Ti+3.83+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four MgO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.10 Å. In the fourth Ti+3.83+ site, Ti+3.83+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four MgO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.09 Å. In the fifth Ti+3.83+ site, Ti+3.83+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four MgO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.06 Å. In the sixth Ti+3.83+ site, Ti+3.83+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five MgO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.07 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Mg2+, and two Ti+3.83+ atoms to form distorted OLiMgTi2 trigonal pyramids that share corners with nine OLiTi3 trigonal pyramids and edges with three OMgTi3 trigonal pyramids. In the second O2- site, O2- is bonded to one Mg2+ and three Ti+3.83+ atoms to form distorted OMgTi3 trigonal pyramids that share corners with eight OLiTi3 trigonal pyramids and edges with two OLiMgTi2 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+, one Mg2+, and two Ti+3.83+ atoms to form distorted OLiMgTi2 trigonal pyramids that share corners with nine OLiTi3 trigonal pyramids and edges with three OLiMgTi2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Li1+ and two Ti+3.83+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with eleven OMgTi3 trigonal pyramids and edges with two OLiMgTi2 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, one Mg2+, and two Ti+3.83+ atoms to form distorted OLiMgTi2 trigonal pyramids that share corners with seven OLiMgTi2 trigonal pyramids and edges with two OMgTi3 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Li1+, one Mg2+, and two Ti+3.83+ atoms to form distorted OLiMgTi2 trigonal pyramids that share corners with eight OLiMgTi2 trigonal pyramids and edges with two OLi2Ti2 trigonal pyramids. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ti+3.83+ atoms. In the eighth O2- site, O2- is bonded to two Li1+ and two Ti+3.83+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with ten OMgTi3 trigonal pyramids and edges with two OLi2Ti2 trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mg2+, and two Ti+3.83+ atoms. In the tenth O2- site, O2- is bonded to one Mg2+ and three Ti+3.83+ atoms to form a mixture of distorted corner and edge-sharing OMgTi3 trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Li1+, one Mg2+, and two Ti+3.83+ atoms to form a mixture of distorted corner and edge-sharing OLiMgTi2 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mg2+, and two Ti+3.83+ atoms. In the thirteenth O2- site, O2- is bonded to one Li1+, one Mg2+, and two Ti+3.83+ atoms to form distorted OLiMgTi2 trigonal pyramids that share corners with seven OMgTi3 trigonal pyramids and edges with three OLiMgTi2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ti+3.83+ atoms. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Ti+3.83+ atoms to form distorted corner-sharing OLiTi3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mg2+, and two Ti+3.83+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MgTi3O8 by Materials Project

Li2MgTi3O8 is Spinel-derived structured and crystallizes in the cubic P2_13 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 LiO6 octahedra and corners with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. All Li–O bond lengths are 2.00 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent MgO4 tetrahedra, and edges with six equivalent TiO6 octahedra. There are three shorter (2.14 Å) and three longer (2.15 Å) Li–O bond lengths. Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There is one shorter (1.98 Å) and three longer (1.99 Å) Mg–O bond length. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent MgO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Mg2+, and two equivalent Ti4+ atoms to form a mixture of distorted corner and edge-sharing OLiMgTi2 trigonal pyramids. In the second O2- site, O2- is bonded to one Mg2+ and three equivalent Ti4+ atoms to form a mixture of distorted corner and edge-sharing OMgTi3 trigonal pyramids. In the third O2- site, O2- is bonded to two Li1+ and two equivalent Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with twelve OLiMgTi2 trigonal pyramids and edges with three OLi2Ti2 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three equivalent Ti4+ atoms to form distorted OLiTi3 trigonal pyramids that share corners with twelve OLiMgTi2 trigonal pyramids and edges with three equivalent OLi2Ti2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MgTi8O16 by Materials Project

Li3MgTi8O16 is Spinel-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are three shorter (2.03 Å) and one longer (2.09 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are three shorter (2.00 Å) and one longer (2.10 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There is one shorter (1.97 Å) and three longer (2.01 Å) Li–O bond length. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent TiO4 tetrahedra, and edges with six TiO6 octahedra. There are three shorter (2.06 Å) and three longer (2.13 Å) Mg–O bond lengths. There are four inequivalent Ti+3.38+ sites. In the first Ti+3.38+ site, Ti+3.38+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO4 tetrahedra, corners with five LiO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.98–2.13 Å. In the second Ti+3.38+ site, Ti+3.38+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are three shorter (2.00 Å) and three longer (2.05 Å) Ti–O bond lengths. In the third Ti+3.38+ site, Ti+3.38+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There is three shorter (1.90 Å) and one longer (1.93 Å) Ti–O bond length. In the fourth Ti+3.38+ site, Ti+3.38+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.98–2.13 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Ti+3.38+ atoms to form a mixture of distorted corner and edge-sharing OLiTi3 tetrahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ti+3.38+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three equivalent Ti+3.38+ atoms to form distorted corner-sharing OLiTi3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mg2+, and two equivalent Ti+3.38+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ti+3.38+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three equivalent Ti+3.38+ atoms to form corner-sharing OLiTi3 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three equivalent Ti+3.38+ atoms. In the eighth O2- site, O2- is bonded to one Li1+ and three Ti+3.38+ atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMg30TiO32 by Materials Project

LiMg30TiO32 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.17 Å) and two longer (2.25 Å) Li–O bond lengths. 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 TiO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.11 Å) and four longer (2.13 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four MgO6 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 2.09–2.14 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.12 Å) and four longer (2.13 Å) Mg–O bond lengths. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.13 Å. 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 LiO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Mg–O bond distances ranging from 2.08–2.17 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.12–2.14 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 TiO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.12 Å) and two longer (2.14 Å) Mg–O bond lengths. 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 LiO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.11–2.15 Å. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO6 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 (2.00 Å) and four longer (2.13 Å) Ti–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one Ti3+ atom to form a mixture of corner and edge-sharing OMg5Ti octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form OLiMg5 octahedra that share corners with six OMg5Ti octahedra and edges with twelve OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both O–Mg bond lengths are 2.14 Å. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form OLiMg5 octahedra that share corners with six OMg5Ti octahedra and edges with twelve OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.08 Å) and two longer (2.11 Å) O–Mg bond lengths. In the sixth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.12 Å) and two longer (2.14 Å) O–Mg bond lengths. In the seventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.12 Å) and two longer (2.15 Å) O–Mg bond lengths. In the eighth 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 OMg5Ti octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the ninth O2- site, O2- is bonded to one Li1+, four equivalent Mg2+, and one Ti3+ atom to form OLiMg4Ti octahedra that share corners with six OLiMg4Ti octahedra and edges with twelve OMg5Ti octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the tenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OLiMg4Ti octahedra and edges with twelve OMg5Ti octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the eleventh O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the twelfth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. The O–Mg bond length is 2.13 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MgTi9O20 by Materials Project

Li2MgTi9O20 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first 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 2.04–2.31 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent TiO6 octahedra and edges with six TiO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Li–O bond distances ranging from 1.98–2.26 Å. Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.22 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–54°. There are a spread of Ti–O bond distances ranging from 1.78–2.21 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–49°. There are a spread of Ti–O bond distances ranging from 1.89–2.11 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–44°. There are a spread of Ti–O bond distances ranging from 1.83–2.25 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–44°. There are a spread of Ti–O bond distances ranging from 1.82–2.18 Å. In the fifth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.91–2.15 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Mg2+, and two equivalent Ti4+ atoms to form distorted OLiMgTi2 trigonal pyramids that share corners with four OLiMgTi2 trigonal pyramids and edges with four OMgTi3 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, one Mg2+, and two equivalent Ti4+ atoms to form distorted OLiMgTi2 trigonal pyramids that share corners with four OLiMgTi2 trigonal pyramids and edges with four OMgTi3 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Mg2+ and three Ti4+ atoms to form distorted OMgTi3 trigonal pyramids that share corners with four OLiTi3 trigonal pyramids and edges with four OLiMgTi2 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 trigonal pyramids that share corners with four OLiTi3 trigonal pyramids and edges with four OLiMgTi2 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 trigonal pyramids that share corners with four OLiMgTi2 trigonal pyramids and edges with four OLiTi3 trigonal pyramids. In the eighth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with four OLiMgTi2 trigonal pyramids and edges with four OLiTi3 trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMg30TiO32 by Materials Project

LiMg30TiO32 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.17 Å) and four longer (2.19 Å) Li–O bond lengths. 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 LiO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent TiO6 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 2.07–2.15 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.11 Å) and two longer (2.20 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.11–2.15 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent LiO6 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 (2.07 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 LiO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Mg–O bond distances ranging from 2.09–2.18 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are four shorter (2.12 Å) and two longer (2.14 Å) Mg–O bond lengths. 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 TiO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.09–2.17 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 LiO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Mg–O bond distances ranging from 2.10–2.17 Å. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six 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 (2.11 Å) Ti–O bond lengths. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one Ti3+ atom to form OMg5Ti octahedra that share corners with six OMg5Ti octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg5Ti 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 Li1+ and five Mg2+ atoms to form a mixture of corner and edge-sharing OLiMg5 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 OMg5Ti octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.09 Å) and two longer (2.17 Å) O–Mg bond lengths. In the fifth 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 OMg5Ti octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the sixth O2- site, O2- is bonded to five Mg2+ and one Ti3+ atom to form a mixture of corner and edge-sharing OMg5Ti octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the seventh O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form OLiMg5 octahedra that share corners with six OMg5Ti octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. The O–Mg bond length is 2.07 Å. In the eighth O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form OLiMg5 octahedra that share corners with six OMg5Ti octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of O–Mg bond distances ranging from 2.07–2.10 Å. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the tenth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.11 Å) and two longer (2.14 Å) O–Mg bond lengths. In the eleventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OLiMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. The O–Mg bond length is 2.11 Å. In the twelfth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OLiMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.12 Å) and two longer (2.15 Å) O–Mg bond lengths. In the thirteenth O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form OLiMg5 octahedra that share corners with six OMg5Ti octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. Both O–Mg bond lengths are 2.10 Å. In the fourteenth O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form OLiMg5 octahedra that share corners with six OMg5Ti octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.09 Å) and two longer (2.10 Å) O–Mg bond lengths. In the fifteenth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.11 Å) and one longer (2.15 Å) O–Mg bond lengths. In the sixteenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OLiMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. Both O–Mg bond lengths are 2.15 Å. In the seventeenth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of O–Mg bond distances ranging from 2.11–2.15 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MgTi3O8 by Materials Project

Li2MgTi3O8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent MgO4 tetrahedra, and edges with six equivalent TiO6 octahedra. There are three shorter (2.09 Å) and three longer (2.13 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are three shorter (2.01 Å) and one longer (2.03 Å) Li–O bond lengths. Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are three shorter (1.98 Å) and one longer (2.04 Å) Mg–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent MgO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OMgTi3 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, one Mg2+, and two equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLiMgTi2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded to two Li1+ and two equivalent Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with eleven OMgTi3 trigonal pyramids and edges with two equivalent OLi2Ti2 trigonal pyramids.

36 MATERIALS SCIENCE↗