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DOE OSTI2020

Materials Data on BaLi2Ti6O14 by Materials Project

BaLi2Ti6O14 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Li–O bond distances ranging from 1.98–2.08 Å. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.15 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 four equivalent LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.84–2.17 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–26°. There are a spread of Ti–O bond distances ranging from 1.82–2.25 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.94–1.99 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–24°. There are a spread of Ti–O bond distances ranging from 1.85–2.17 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ba2+, and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ba2+, and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Ti4+ atoms. In the seventh O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted corner-sharing OLiTi3 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two equivalent Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and three Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Li4Ti19O44 by Materials Project

Li4Ba4Ti19O44 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four 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 1.93–2.44 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with five TiO6 octahedra, edges with three TiO6 octahedra, a faceface with one BaO12 cuboctahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–49°. There are a spread of Li–O bond distances ranging from 1.99–2.32 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with nine TiO6 octahedra and an edgeedge with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 47–71°. There are a spread of Li–O bond distances ranging from 1.88–2.23 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with ten TiO6 octahedra and an edgeedge with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Li–O bond distances ranging from 1.95–2.08 Å. There are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.24 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with six TiO6 octahedra, edges with three TiO6 octahedra, faces with two equivalent BaO12 cuboctahedra, a faceface with one LiO6 octahedra, and faces with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–47°. There are a spread of Ba–O bond distances ranging from 2.78–3.07 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with six TiO6 octahedra, edges with three TiO6 octahedra, an edgeedge with one LiO4 tetrahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–54°. There are a spread of Ba–O bond distances ranging from 2.78–3.13 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with two equivalent LiO6 octahedra, corners with seven TiO6 octahedra, edges with two TiO6 octahedra, an edgeedge with one LiO4 tetrahedra, and faces with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–55°. There are a spread of Ba–O bond distances ranging from 2.73–3.25 Å. There are nineteen 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 BaO12 cuboctahedra, corners with four TiO6 octahedra, corners with two equivalent LiO4 tetrahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Ti–O bond distances ranging from 1.82–2.21 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with three TiO6 octahedra, corners with two equivalent LiO4 tetrahedra, edges with two TiO6 octahedra, and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Ti–O bond distances ranging from 1.85–2.23 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with six TiO6 octahedra, edges with two TiO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–51°. There are a spread of Ti–O bond distances ranging from 1.87–2.12 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with seven TiO6 octahedra, edges with two TiO6 octahedra, and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–54°. There are a spread of Ti–O bond distances ranging from 1.81–2.21 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, corners with two equivalent LiO4 tetrahedra, edges with three TiO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Ti–O bond distances ranging from 1.87–2.12 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with three TiO6 octahedra, corners with two equivalent LiO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of Ti–O bond distances ranging from 1.77–2.15 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two BaO12 cuboctahedra, corners with two TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, an edgeedge with one LiO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of Ti–O bond distances ranging from 1.93–2.07 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with two TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Ti–O bond distances ranging from 1.93–2.01 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two BaO12 cuboctahedra, corners with two TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Ti–O bond distances ranging from 1.91–2.09 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ti–O bond distances ranging from 1.90–2.15 Å. In the eleventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with three TiO6 octahedra, and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–19°. There are a spread of Ti–O bond distances ranging from 1.82–2.23 Å. In the twelfth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with three TiO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–18°. There are a spread of Ti–O bond distances ranging from 1.89–2.08 Å. In the thirteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with seven TiO6 octahedra, edges with two TiO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 14–52°. There are a spread of Ti–O bond distances ranging from 1.90–2.16 Å. In the fourteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Ti–O bond distances ranging from 1.81–2.24 Å. In the fifteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with four TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, edges with two equivalent LiO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 33–51°. There are a spread of Ti–O bond distances ranging from 1.87–2.08 Å. In the sixteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with seven TiO6 octahedra, an edgeedge with one TiO6 octahedra, and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–57°. There are a spread of Ti–O bond distances ranging from 1.79–2.18 Å. In the seventeenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two BaO12 cuboctahedra, corners with two TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ti–O bond distances ranging from 1.88–2.15 Å. In the eighteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with two TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Ti–O bond distances ranging from 1.93–2.04 Å. In the nineteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Ti–O bond distances ranging from 1.91–2.08 Å. There are forty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two Ba2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ba2+, and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ba2+ and three Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Ba2+, and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ba2+, and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometr

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2LiTi11O24 by Materials Project

LiBa2Ti11O24 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four TiO6 octahedra and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Li–O bond distances ranging from 2.00–2.30 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.28 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.29 Å. There are eleven inequivalent Ti+3.91+ sites. In the first Ti+3.91+ site, Ti+3.91+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of Ti–O bond distances ranging from 1.89–2.07 Å. In the second Ti+3.91+ site, Ti+3.91+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Ti–O bond distances ranging from 1.88–2.06 Å. In the third Ti+3.91+ site, Ti+3.91+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with three TiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Ti–O bond distances ranging from 1.88–2.09 Å. In the fourth Ti+3.91+ site, Ti+3.91+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of Ti–O bond distances ranging from 1.90–2.04 Å. In the fifth Ti+3.91+ site, Ti+3.91+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with three TiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Ti–O bond distances ranging from 1.88–2.07 Å. In the sixth Ti+3.91+ site, Ti+3.91+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with three TiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. There are a spread of Ti–O bond distances ranging from 1.86–2.09 Å. In the seventh Ti+3.91+ site, Ti+3.91+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Ti–O bond distances ranging from 1.88–2.11 Å. In the eighth Ti+3.91+ site, Ti+3.91+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with three TiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There are a spread of Ti–O bond distances ranging from 1.85–2.10 Å. In the ninth Ti+3.91+ site, Ti+3.91+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Ti–O bond distances ranging from 1.92–2.06 Å. In the tenth Ti+3.91+ site, Ti+3.91+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Ti–O bond distances ranging from 1.91–2.06 Å. In the eleventh Ti+3.91+ site, Ti+3.91+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Ti–O bond distances ranging from 1.93–2.02 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Ba2+, and two Ti+3.91+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.91+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ba2+, and two Ti+3.91+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.91+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ti+3.91+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.91+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.91+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.91+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+ and three Ti+3.91+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.91+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ti+3.91+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ti+3.91+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.91+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.91+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.91+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+ and three Ti+3.91+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.91+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.91+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.91+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.91+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.91+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Ba2+, and two Ti+3.91+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.91+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.91+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Li6Ti19O44 by Materials Project

Li6Ba4Ti19O44 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six 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 1.93–2.40 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with five TiO6 octahedra, edges with three TiO6 octahedra, a faceface with one BaO12 cuboctahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–49°. There are a spread of Li–O bond distances ranging from 2.04–2.40 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.19 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with ten TiO6 octahedra and an edgeedge with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Li–O bond distances ranging from 1.97–2.05 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.29 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Li–O bond distances ranging from 1.95–2.06 Å. There are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with six TiO6 octahedra, edges with three TiO6 octahedra, faces with two equivalent BaO12 cuboctahedra, a faceface with one LiO6 octahedra, and faces with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–48°. There are a spread of Ba–O bond distances ranging from 2.77–3.04 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with seven TiO6 octahedra, edges with three TiO6 octahedra, an edgeedge with one LiO4 tetrahedra, and faces with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–49°. There are a spread of Ba–O bond distances ranging from 2.79–3.11 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.25 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with six TiO6 octahedra, edges with three TiO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–53°. There are a spread of Ba–O bond distances ranging from 2.81–3.08 Å. There are nineteen inequivalent Ti+3.89+ sites. In the first Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with two TiO6 octahedra, corners with two LiO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Ti–O bond distances ranging from 1.98–2.03 Å. In the second Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, corners with two LiO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of Ti–O bond distances ranging from 1.94–2.13 Å. In the third Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two BaO12 cuboctahedra, corners with two TiO6 octahedra, an edgeedge with one BaO12 cuboctahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ti–O bond distances ranging from 1.93–2.09 Å. In the fourth Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of Ti–O bond distances ranging from 1.79–2.18 Å. In the fifth Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with seven TiO6 octahedra, edges with two TiO6 octahedra, and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–53°. There are a spread of Ti–O bond distances ranging from 1.84–2.16 Å. In the sixth Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with six TiO6 octahedra, edges with two TiO6 octahedra, a faceface with one BaO12 cuboctahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–51°. There are a spread of Ti–O bond distances ranging from 1.87–2.15 Å. In the seventh Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, corners with three LiO4 tetrahedra, edges with three TiO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Ti–O bond distances ranging from 1.93–2.06 Å. In the eighth Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with three TiO6 octahedra, edges with two TiO6 octahedra, and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Ti–O bond distances ranging from 1.91–2.17 Å. In the ninth Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with four TiO6 octahedra, an edgeedge with one BaO12 cuboctahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Ti–O bond distances ranging from 1.87–2.17 Å. In the tenth Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two BaO12 cuboctahedra, corners with two TiO6 octahedra, an edgeedge with one BaO12 cuboctahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Ti–O bond distances ranging from 1.95–2.04 Å. In the eleventh Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, corners with two LiO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Ti–O bond distances ranging from 1.87–2.19 Å. In the twelfth Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with two TiO6 octahedra, corners with two LiO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Ti–O bond distances ranging from 1.97–2.01 Å. In the thirteenth Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two BaO12 cuboctahedra, corners with two TiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Ti–O bond distances ranging from 1.89–2.09 Å. In the fourteenth Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three TiO6 octahedra, edges with three TiO6 octahedra, and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–17°. There are a spread of Ti–O bond distances ranging from 1.82–2.20 Å. In the fifteenth Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with four TiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 33–52°. There are a spread of Ti–O bond distances ranging from 1.90–2.12 Å. In the sixteenth Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with seven TiO6 octahedra, edges with two TiO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–52°. There are a spread of Ti–O bond distances ranging from 1.97–2.13 Å. In the seventeenth Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with four TiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, and edges with three TiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.85–2.22 Å. In the eighteenth Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, corners with three LiO4 tetrahedra, edges with three TiO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 15–17°. There are a spread of Ti–O bond distances ranging from 1.90–2.12 Å. In the nineteenth Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with seven TiO6 octahedra, an edgeedge with one TiO6 octahedra, and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–59°. There are a spread of Ti–O bond distances ranging from 1.81–2.23 Å. There are forty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ba2+, and two Ti+3.89+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.89+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Ba2+ and three Ti+3.89+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+ and three Ti+3.89+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ba2+, and two Ti+3.89+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Ba2+, and two Ti+3.89+ atoms. In the seventh O2- site, O2- is bonded to one Li1+ and three Ti+3.89+ atoms to form distorted corner-sharing OLiTi3 tetrahedra. In the eighth O2- site, O2- is bonded to two Li1+ and three Ti+3.89+ atoms to form distorted edge-sharing OLi2Ti3 square pyramids. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ba2+, and three Ti+3.89+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+ and two Ti+3.89+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti+3.89+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Ti+3.89+ atoms. In the thirteenth O2- site, O2- is bonded to one Li1+ and three

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Li4Ti19O44 by Materials Project

Li4Ba4Ti19O44 crystallizes in the triclinic P1 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 distorted LiO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with five TiO6 octahedra, edges with three TiO6 octahedra, a faceface with one BaO12 cuboctahedra, a faceface with one TiO6 octahedra, and a faceface with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–49°. There are a spread of Li–O bond distances ranging from 2.01–2.31 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with nine TiO6 octahedra, an edgeedge with one BaO12 cuboctahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–67°. There are a spread of Li–O bond distances ranging from 1.82–2.15 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with nine TiO6 octahedra and an edgeedge with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Li–O bond distances ranging from 1.97–2.05 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with ten TiO6 octahedra and an edgeedge with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Li–O bond distances ranging from 1.96–2.05 Å. There are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with six TiO6 octahedra, edges with three TiO6 octahedra, an edgeedge with one LiO4 tetrahedra, faces with two equivalent BaO12 cuboctahedra, a faceface with one LiO6 octahedra, and faces with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–47°. There are a spread of Ba–O bond distances ranging from 2.83–3.09 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with seven TiO6 octahedra, edges with three TiO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–46°. There are a spread of Ba–O bond distances ranging from 2.71–3.20 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with two equivalent LiO6 octahedra, corners with seven TiO6 octahedra, edges with two TiO6 octahedra, an edgeedge with one LiO4 tetrahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–54°. There are a spread of Ba–O bond distances ranging from 2.76–3.17 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with six TiO6 octahedra, edges with three TiO6 octahedra, an edgeedge with one LiO4 tetrahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–49°. There are a spread of Ba–O bond distances ranging from 2.76–3.17 Å. There are nineteen inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two BaO12 cuboctahedra, corners with two TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Ti–O bond distances ranging from 1.93–2.01 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two BaO12 cuboctahedra, a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Ti–O bond distances ranging from 1.92–2.04 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two BaO12 cuboctahedra, corners with two TiO6 octahedra, corners with two LiO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, and edges with five TiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ti–O bond distances ranging from 1.94–2.05 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with three TiO6 octahedra, corners with two equivalent LiO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of Ti–O bond distances ranging from 1.78–2.12 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with seven TiO6 octahedra, edges with two TiO6 octahedra, and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–52°. There are a spread of Ti–O bond distances ranging from 1.81–2.16 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with six TiO6 octahedra, edges with two TiO6 octahedra, faces with three BaO12 cuboctahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–51°. There are a spread of Ti–O bond distances ranging from 1.85–2.12 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, corners with two equivalent LiO4 tetrahedra, edges with three TiO6 octahedra, and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Ti–O bond distances ranging from 1.87–2.13 Å. In the eighth 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, corners with three LiO4 tetrahedra, edges with two TiO6 octahedra, and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Ti–O bond distances ranging from 1.84–2.24 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with four TiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Ti–O bond distances ranging from 1.80–2.32 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two BaO12 cuboctahedra, corners with two TiO6 octahedra, corners with two LiO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Ti–O bond distances ranging from 1.94–2.04 Å. In the eleventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two BaO12 cuboctahedra, a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–O bond distances ranging from 1.92–2.11 Å. In the twelfth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two BaO12 cuboctahedra, corners with two TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ti–O bond distances ranging from 1.94–2.00 Å. In the thirteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two BaO12 cuboctahedra, corners with two TiO6 octahedra, corners with two LiO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, an edgeedge with one LiO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Ti–O bond distances ranging from 1.91–2.03 Å. In the fourteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three TiO6 octahedra, corners with three LiO4 tetrahedra, edges with three TiO6 octahedra, and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–18°. There are a spread of Ti–O bond distances ranging from 1.83–2.19 Å. In the fifteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with four TiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, edges with two equivalent LiO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–54°. There are a spread of Ti–O bond distances ranging from 1.83–2.14 Å. In the sixteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with seven TiO6 octahedra, edges with two TiO6 octahedra, and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–53°. There are a spread of Ti–O bond distances ranging from 1.91–2.13 Å. In the seventeenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with four TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ti–O bond distances ranging from 1.83–2.22 Å. In the eighteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with three TiO6 octahedra, and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–17°. There are a spread of Ti–O bond distances ranging from 1.89–2.08 Å. In the nineteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with seven TiO6 octahedra, an edgeedge with one TiO6 octahedra, and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–57°. There are a spread of Ti–O bond distances ranging from 1.80–2.18 Å. There are forty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ba2+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Ba2+ and three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+ and three Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ba2+, and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ba2+,

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Li2Ti16O39 by Materials Project

Li2Ba6Ti16O39 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three TiO6 octahedra and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–23°. There are a spread of Li–O bond distances ranging from 1.93–2.27 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.23 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.26 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 TiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Ti–O bond distances ranging from 1.84–2.18 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–23°. There are a spread of Ti–O bond distances ranging from 1.87–2.14 Å. In the third 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 1.76–2.35 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–17°. There are a spread of Ti–O bond distances ranging from 1.91–2.09 Å. In the fifth 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, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Ti–O bond distances ranging from 1.75–2.21 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, two equivalent Ba2+, and two equivalent Ti4+ atoms. In the second 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 third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and four Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ba2+, and three Ti4+ atoms. In the fifth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two Ba2+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Ba2+, and one Ti4+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to two Ba2+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ba2+, and one Ti4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to four Ba2+ and two equivalent Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to four equivalent Ba2+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗