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DOE OSTI2020

Materials Data on Li2Ti6Zn3O16 by Materials Project

Li2Ti6Zn3O16 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 ZnO4 tetrahedra, and edges with six TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.14–2.16 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 a spread of Li–O bond distances ranging from 1.98–2.03 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 ZnO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.10 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 ZnO4 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 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 ZnO4 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 ZnO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.85–2.12 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 ZnO4 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 ZnO4 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 three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There is one shorter (1.97 Å) and three longer (1.98 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Zn–O bond distances ranging from 1.98–2.00 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There is three shorter (1.98 Å) and one longer (1.99 Å) Zn–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two Ti4+, and one Zn2+ atom to form distorted OLiTi2Zn trigonal pyramids that share corners with eight OLiTi3 trigonal pyramids and edges with three OTi3Zn trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, two Ti4+, and one Zn2+ atom to form distorted OLiTi2Zn trigonal pyramids that share corners with eight OLiTi3 trigonal pyramids and edges with three OTi3Zn trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ti4+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLi2Ti2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Ti4+ and one Zn2+ atom. In the sixth O2- site, O2- is bonded to three Ti4+ and one Zn2+ atom to form distorted OTi3Zn trigonal pyramids that share corners with four OTi3Zn trigonal pyramids and edges with three OLi2Ti2 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Li1+, two Ti4+, and one Zn2+ atom to form distorted OLiTi2Zn trigonal pyramids that share corners with four OLiTi2Zn 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 OTi3Zn trigonal pyramids and edges with three OLi2Ti2 trigonal pyramids. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to two Ti4+ and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to two Ti4+ and one Zn2+ atom. In the eleventh O2- site, O2- is bonded to three Ti4+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OTi3Zn trigonal pyramids. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to two Ti4+ and one Zn2+ atom. In the thirteenth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Zn 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 two Ti4+ and one Zn2+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Ti6Zn3O16 by Materials Project

Li2Ti6Zn3O16 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 55–64°. There are a spread of Li–O bond distances ranging from 1.99–2.03 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 ZnO4 tetrahedra, and edges with six TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.14–2.16 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 ZnO4 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 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 ZnO4 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 ZnO4 tetrahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.86–2.13 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 ZnO4 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 ZnO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.04 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 ZnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.04 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 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 is two shorter (1.98 Å) and two longer (1.99 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Zn–O bond distances ranging from 1.97–2.00 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 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 Zn–O bond distances ranging from 1.98–2.00 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Ti4+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Ti4+ and one Zn2+ atom. In the third O2- site, O2- is bonded to three Ti4+ and one Zn2+ atom to form distorted OTi3Zn trigonal pyramids that share corners with two OLiTi3 trigonal pyramids and edges with three OLiTi2Zn trigonal pyramids. 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+, two Ti4+, and one Zn2+ atom to form distorted OLiTi2Zn trigonal pyramids that share corners with two OLi2Ti2 trigonal pyramids and edges with three OTi3Zn trigonal pyramids. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ti4+ and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two Ti4+ and one Zn2+ atom. 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+, two Ti4+, and one Zn2+ atom to form distorted OLiTi2Zn trigonal pyramids that share corners with three OLiTi2Zn trigonal pyramids and edges with three OTi3Zn trigonal pyramids. In the tenth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Zn2+ atom to form distorted OLiTi2Zn trigonal pyramids that share corners with three OLiTi2Zn trigonal pyramids and edges with three OTi3Zn trigonal pyramids. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ti4+ and one Zn2+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Zn2+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to two Ti4+ and one Zn2+ atom. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 trigonal pyramids that share corners with four OLiTi2Zn trigonal pyramids and an edgeedge with one OLi2Ti2 trigonal pyramid. In the fifteenth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with four OLiTi2Zn trigonal pyramids and an edgeedge with one OLiTi3 trigonal pyramid. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ti6Zn3O16 by Materials Project

Li3Ti6Zn3O16 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 ZnO4 tetrahedra, and edges with six TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.14–2.16 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 one shorter (2.01 Å) and three 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 ZnO4 tetrahedra, and edges with six TiO6 octahedra. There are two shorter (2.14 Å) and four longer (2.15 Å) Li–O bond lengths. 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 ZnO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.07 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 ZnO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.11 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 ZnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.10 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 ZnO4 tetrahedra, edges with two 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 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 ZnO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.06 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 ZnO4 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 three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 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 two shorter (1.98 Å) and two longer (1.99 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. All Zn–O bond lengths are 1.99 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. All Zn–O bond lengths are 1.99 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two Ti+3.83+, and one Zn2+ atom to form distorted OLiTi2Zn trigonal pyramids that share corners with ten OLiTi3 trigonal pyramids and edges with three OLiTi2Zn trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, two Ti+3.83+, and one Zn2+ atom to form distorted OLiTi2Zn trigonal pyramids that share corners with ten OLiTi3 trigonal pyramids and edges with three OLiTi2Zn trigonal pyramids. In the third O2- site, O2- is bonded to three Ti+3.83+ and one Zn2+ atom to form distorted OTi3Zn trigonal pyramids that share corners with eight OLiTi3 trigonal pyramids and edges with two OLiTi2Zn trigonal pyramids. In the fourth O2- site, O2- is bonded to two Li1+ and two Ti+3.83+ atoms to form a mixture of distorted edge and corner-sharing OLi2Ti2 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, two Ti+3.83+, and one Zn2+ atom to form distorted OLiTi2Zn trigonal pyramids that share corners with eight OLi2Ti2 trigonal pyramids and edges with two OLiTi2Zn trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ti+3.83+ and one Zn2+ atom. In the seventh O2- site, O2- is bonded to one Li1+, two Ti+3.83+, and one Zn2+ atom to form distorted OLiTi2Zn trigonal pyramids that share corners with eight OLiTi2Zn trigonal pyramids and edges with two OLi2Ti2 trigonal pyramids. 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 eleven OTi3Zn 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+, two Ti+3.83+, and one Zn2+ atom. In the tenth O2- site, O2- is bonded to one Li1+, two Ti+3.83+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Zn trigonal pyramids. In the eleventh O2- site, O2- is bonded to three Ti+3.83+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OTi3Zn trigonal pyramids. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti+3.83+, and one Zn2+ atom. In the thirteenth O2- site, O2- is bonded to one Li1+, two Ti+3.83+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Zn trigonal pyramids. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Ti+3.83+ atoms to form distorted OLiTi3 trigonal pyramids that share corners with eleven OLiTi2Zn trigonal pyramids and an edgeedge with one OLi2Ti2 trigonal pyramid. In the fifteenth 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 OLiTi2Zn trigonal pyramids and an edgeedge with one OLiTi3 trigonal pyramid. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti+3.83+, and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Ti3ZnO8 by Materials Project

Li2ZnTi3O8 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°. There are one shorter (2.00 Å) and three longer (2.01 Å) Li–O bond lengths. 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 ZnO4 tetrahedra, and edges with six equivalent TiO6 octahedra. All Li–O bond lengths are 2.14 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent ZnO4 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 1.87–2.09 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. All Zn–O bond lengths are 1.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OLiTi2Zn trigonal pyramids. In the second O2- site, O2- is bonded to three equivalent Ti4+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OTi3Zn 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 OLiTi2Zn 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 OLiTi2Zn trigonal pyramids and edges with three equivalent OLi2Ti2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTi3Zn2O8 by Materials Project

LiTi3Zn2O8 is Spinel-derived structured and crystallizes in the cubic P4_132 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six equivalent TiO6 octahedra. All Li–O bond lengths are 2.14 Å. Ti+3.67+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent ZnO4 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 1.94–2.07 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 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 three shorter (1.99 Å) and one longer (2.00 Å) Zn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ti+3.67+, and one Zn2+ atom. In the second O2- site, O2- is bonded to three equivalent Ti+3.67+ and one Zn2+ atom to form distorted corner-sharing OTi3Zn trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Ti3ZnO8 by Materials Project

Li2ZnTi3O8 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 ZnO4 tetrahedra, and edges with six equivalent TiO6 octahedra. There are three shorter (2.09 Å) and three longer (2.12 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°. All Li–O bond lengths are 2.02 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent ZnO4 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 1.92–2.06 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are three shorter (1.98 Å) and one longer (2.05 Å) Zn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ti4+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OTi3Zn trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OLiTi2Zn 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 OTi3Zn trigonal pyramids and edges with two equivalent OLi2Ti2 trigonal pyramids.

36 MATERIALS SCIENCE↗