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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 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 TiCoNi2 by Materials Project

TiCoNi2 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded to six Co and six Ni atoms to form TiCo6Ni6 cuboctahedra that share corners with twelve TiCo6Ni6 cuboctahedra, edges with eight CoTi4Co4Ni4 cuboctahedra, edges with sixteen NiTi4Co2Ni6 cuboctahedra, faces with six equivalent TiCo4Ni8 cuboctahedra, faces with six CoTi4Co4Ni4 cuboctahedra, and faces with six NiTi4Co3Ni5 cuboctahedra. There are four shorter (2.54 Å) and two longer (2.55 Å) Ti–Co bond lengths. All Ti–Ni bond lengths are 2.54 Å. In the second Ti site, Ti is bonded to two equivalent Co and ten Ni atoms to form TiCo2Ni10 cuboctahedra that share corners with twelve TiCo6Ni6 cuboctahedra, edges with eight CoTi4Co4Ni4 cuboctahedra, edges with sixteen NiTi4Co2Ni6 cuboctahedra, faces with two equivalent CoTi4Ni8 cuboctahedra, faces with six equivalent TiCo4Ni8 cuboctahedra, and faces with ten NiTi4Co2Ni6 cuboctahedra. Both Ti–Co bond lengths are 2.54 Å. There are eight shorter (2.54 Å) and two longer (2.55 Å) Ti–Ni bond lengths. In the third Ti site, Ti is bonded to four Co and eight Ni atoms to form TiCo4Ni8 cuboctahedra that share corners with six equivalent TiCo4Ni8 cuboctahedra, corners with twelve NiTi4Co3Ni5 cuboctahedra, edges with eight CoTi4Co4Ni4 cuboctahedra, edges with ten NiTi4Co2Ni6 cuboctahedra, faces with four CoTi4Co4Ni4 cuboctahedra, faces with eight TiCo6Ni6 cuboctahedra, and faces with eight NiTi4Co2Ni6 cuboctahedra. There are three shorter (2.55 Å) and one longer (2.59 Å) Ti–Co bond lengths. There are a spread of Ti–Ni bond distances ranging from 2.54–2.59 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to four Ti, four equivalent Co, and four equivalent Ni atoms to form distorted CoTi4Co4Ni4 cuboctahedra that share corners with twelve CoTi4Co4Ni4 cuboctahedra, edges with four equivalent CoTi4Co4Ni4 cuboctahedra, edges with eight TiCo6Ni6 cuboctahedra, edges with twelve NiTi4Co2Ni6 cuboctahedra, faces with four TiCo6Ni6 cuboctahedra, faces with four equivalent CoTi4Co4Ni4 cuboctahedra, and faces with ten NiTi4Co3Ni5 cuboctahedra. There are two shorter (2.45 Å) and two longer (2.64 Å) Co–Co bond lengths. All Co–Ni bond lengths are 2.53 Å. In the second Co site, Co is bonded to four Ti, four Co, and four Ni atoms to form distorted CoTi4Co4Ni4 cuboctahedra that share corners with six equivalent CoTi4Co4Ni4 cuboctahedra, corners with six equivalent NiTi4Co2Ni6 cuboctahedra, edges with six CoTi4Co4Ni4 cuboctahedra, edges with eight TiCo6Ni6 cuboctahedra, edges with ten NiTi4Co2Ni6 cuboctahedra, faces with four TiCo6Ni6 cuboctahedra, faces with four CoTi4Co4Ni4 cuboctahedra, and faces with ten NiTi4Co3Ni5 cuboctahedra. There are one shorter (2.44 Å) and one longer (2.63 Å) Co–Co bond lengths. All Co–Ni bond lengths are 2.52 Å. In the third Co site, Co is bonded to four Ti and eight Ni atoms to form CoTi4Ni8 cuboctahedra that share corners with twelve CoTi4Co4Ni4 cuboctahedra, edges with four equivalent CoTi4Co4Ni4 cuboctahedra, edges with eight TiCo6Ni6 cuboctahedra, edges with twelve NiTi4Co2Ni6 cuboctahedra, faces with four TiCo2Ni10 cuboctahedra, and faces with fourteen NiTi4Co2Ni6 cuboctahedra. There are a spread of Co–Ni bond distances ranging from 2.46–2.63 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to four Ti, two equivalent Co, and six Ni atoms to form distorted NiTi4Co2Ni6 cuboctahedra that share corners with six equivalent CoTi4Co4Ni4 cuboctahedra, corners with six equivalent NiTi4Co2Ni6 cuboctahedra, edges with six CoTi4Co4Ni4 cuboctahedra, edges with eight TiCo6Ni6 cuboctahedra, edges with ten NiTi4Co2Ni6 cuboctahedra, faces with two equivalent CoTi4Ni8 cuboctahedra, faces with four TiCo2Ni10 cuboctahedra, and faces with twelve NiTi4Co2Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.46–2.62 Å. In the second Ni site, Ni is bonded to four Ti, three Co, and five Ni atoms to form distorted NiTi4Co3Ni5 cuboctahedra that share corners with four equivalent TiCo4Ni8 cuboctahedra, corners with fourteen NiTi4Co2Ni6 cuboctahedra, edges with six TiCo6Ni6 cuboctahedra, edges with six CoTi4Co4Ni4 cuboctahedra, edges with six NiTi4Co2Ni6 cuboctahedra, faces with four TiCo6Ni6 cuboctahedra, faces with six CoTi4Co4Ni4 cuboctahedra, and faces with ten NiTi4Co2Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.53–2.55 Å. In the third Ni site, Ni is bonded to four Ti, two equivalent Co, and six Ni atoms to form distorted NiTi4Co2Ni6 cuboctahedra that share corners with four equivalent TiCo4Ni8 cuboctahedra, corners with fourteen NiTi4Co2Ni6 cuboctahedra, edges with four equivalent CoTi4Co4Ni4 cuboctahedra, edges with six TiCo6Ni6 cuboctahedra, edges with eight NiTi4Co2Ni6 cuboctahedra, faces with four TiCo6Ni6 cuboctahedra, faces with eight CoTi4Co4Ni4 cuboctahedra, and faces with eight NiTi4Co2Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTi2(P2O7)2 by Materials Project

NaTi2(P2O7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.81 Å. There are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.96–2.06 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.06 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three TiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–51°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three TiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–51°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three TiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–51°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three TiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–52°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti+3.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti+3.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ti+3.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ti+3.50+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.50+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.50+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.50+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.50+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti+3.50+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ti+3.50+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4B2N3 by Materials Project

Ti4B2N3 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Ti4B2N3 sheets oriented in the (0, 0, 1) direction. there are four inequivalent Ti+3.75+ sites. In the first Ti+3.75+ site, Ti+3.75+ is bonded to six N3- atoms to form a mixture of distorted corner and edge-sharing TiN6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are three shorter (1.93 Å) and three longer (2.29 Å) Ti–N bond lengths. In the second Ti+3.75+ site, Ti+3.75+ is bonded to six N3- atoms to form a mixture of corner and edge-sharing TiN6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are three shorter (2.11 Å) and three longer (2.13 Å) Ti–N bond lengths. In the third Ti+3.75+ site, Ti+3.75+ is bonded to three equivalent B3- and three equivalent N3- atoms to form a mixture of corner and edge-sharing TiB3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Ti–B bond lengths are 2.24 Å. All Ti–N bond lengths are 2.15 Å. In the fourth Ti+3.75+ site, Ti+3.75+ is bonded to six B3- atoms to form a mixture of corner and edge-sharing TiB6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.17 Å) and three longer (2.28 Å) Ti–B bond lengths. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded to six Ti+3.75+ atoms to form BTi6 octahedra that share corners with three equivalent NTi6 octahedra, edges with three equivalent NTi6 octahedra, and edges with six equivalent BTi6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the second B3- site, B3- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.75+ atoms. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal non-coplanar geometry to three equivalent Ti+3.75+ atoms. In the second N3- site, N3- is bonded to six Ti+3.75+ atoms to form a mixture of corner and edge-sharing NTi6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third N3- site, N3- is bonded to six Ti+3.75+ atoms to form NTi6 octahedra that share corners with three equivalent BTi6 octahedra, corners with three equivalent NTi6 octahedra, edges with three equivalent BTi6 octahedra, and edges with nine NTi6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KLi3Ca7Ti2(Si6O19)2 by Materials Project

KLi3Ca7Ti2(Si6O19)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of K–O bond distances ranging from 3.12–3.25 Å. There are three inequivalent Li sites. In the first Li site, Li is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.93–1.95 Å. In the second Li site, Li is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.93–1.95 Å. In the third Li site, Li is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.94–1.96 Å. There are eight inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.48 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.47 Å. In the third Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with five SiO4 tetrahedra and edges with five CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.37–2.48 Å. In the fourth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six SiO4 tetrahedra and edges with five CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.42–2.47 Å. In the fifth Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with five SiO4 tetrahedra and edges with five CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.47 Å. In the sixth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with five SiO4 tetrahedra and edges with five CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.36–2.49 Å. In the seventh Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with five SiO4 tetrahedra and edges with five CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.47 Å. In the eighth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six SiO4 tetrahedra and edges with five CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.42–2.48 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six SiO4 tetrahedra. There is three shorter (1.95 Å) and three longer (1.97 Å) Ti–O bond length. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six SiO4 tetrahedra. There is three shorter (1.95 Å) and three longer (1.97 Å) Ti–O bond length. There are twelve inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–61°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–60°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–72°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–73°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–70°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–69°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–72°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–60°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–70°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–70°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–73°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are thirty-eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Li, one Ti, and one Si atom. In the third O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the fifth O site, O is bonded in a distorted T-shaped geometry to one Li, one Ti, and one Si atom. In the sixth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the seventh O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Ti, and one Si atom. In the ninth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the tenth O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Li, one Ti, and one Si atom. In the twelfth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Ti, and one Si atom. In the fifteenth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the seventeenth O site, O is bonded in a distorted T-shaped geometry to one Li, one Ti, and one Si atom. In the eighteenth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Ti, and one Si atom. In the twenty-first O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the twenty-third O site, O is bonded in a distorted T-shaped geometry to one Li, one Ti, and one Si atom. In the twenty-fourth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the twenty-fifth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the twenty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Ti, and one Si atom. In the twenty-seventh O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the twenty-eighth O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the twenty-ninth O site, O is bonded in a distorted T-shaped geometry to one Li, one Ti, and one Si atom. In the thirtieth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the thirty-first O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the thirty-second O site, O is bonded in a distorted trigonal planar geometry to one Li, one Ti, and one Si atom. In the thirty-third O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the thirty-fourth O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the thirty-fifth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Ti, and one Si atom. In the thirty-sixth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the thirty-seventh O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms. In the thirty-eighth O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Ti by Materials Project

Mg2Ti is beta-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to nine Mg and three Ti atoms to form MgMg9Ti3 cuboctahedra that share corners with eighteen MgMg9Ti3 cuboctahedra, edges with eight MgMg7Ti5 cuboctahedra, edges with ten TiMg8Ti4 cuboctahedra, faces with seven TiMg8Ti4 cuboctahedra, and faces with thirteen MgMg9Ti3 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.96–3.15 Å. There are two shorter (3.15 Å) and one longer (3.24 Å) Mg–Ti bond lengths. In the second Mg site, Mg is bonded to seven Mg and five Ti atoms to form MgMg7Ti5 cuboctahedra that share corners with eighteen MgMg9Ti3 cuboctahedra, edges with eight TiMg8Ti4 cuboctahedra, edges with ten MgMg9Ti3 cuboctahedra, faces with eight TiMg8Ti4 cuboctahedra, and faces with twelve MgMg9Ti3 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.96–3.10 Å. There are a spread of Mg–Ti bond distances ranging from 3.03–3.19 Å. In the third Mg site, Mg is bonded to eight Mg and four Ti atoms to form distorted MgMg8Ti4 cuboctahedra that share corners with eighteen MgMg9Ti3 cuboctahedra, edges with six TiMg8Ti4 cuboctahedra, edges with twelve MgMg9Ti3 cuboctahedra, faces with nine TiMg8Ti4 cuboctahedra, and faces with eleven MgMg9Ti3 cuboctahedra. There are two shorter (2.96 Å) and two longer (3.14 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 2.96–3.24 Å. In the fourth Mg site, Mg is bonded to eight Mg and four Ti atoms to form MgMg8Ti4 cuboctahedra that share corners with six equivalent MgMg8Ti4 cuboctahedra, corners with twelve TiMg8Ti4 cuboctahedra, edges with six TiMg8Ti4 cuboctahedra, edges with twelve MgMg9Ti3 cuboctahedra, faces with six TiMg8Ti4 cuboctahedra, and faces with fourteen MgMg9Ti3 cuboctahedra. Both Mg–Mg bond lengths are 2.96 Å. All Mg–Ti bond lengths are 3.28 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to eight Mg and four Ti atoms to form TiMg8Ti4 cuboctahedra that share corners with six equivalent MgMg8Ti4 cuboctahedra, corners with twelve TiMg8Ti4 cuboctahedra, edges with three equivalent TiMg8Ti4 cuboctahedra, edges with fifteen MgMg9Ti3 cuboctahedra, faces with five TiMg8Ti4 cuboctahedra, and faces with fifteen MgMg9Ti3 cuboctahedra. There are two shorter (2.74 Å) and two longer (2.96 Å) Ti–Ti bond lengths. In the second Ti site, Ti is bonded to eight Mg and four Ti atoms to form TiMg8Ti4 cuboctahedra that share corners with six equivalent MgMg8Ti4 cuboctahedra, corners with twelve TiMg8Ti4 cuboctahedra, edges with three equivalent TiMg8Ti4 cuboctahedra, edges with fifteen MgMg9Ti3 cuboctahedra, faces with five TiMg8Ti4 cuboctahedra, and faces with fifteen MgMg9Ti3 cuboctahedra. Both Ti–Ti bond lengths are 2.96 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Ti3CoO8 by Materials Project

Li2CoTi3O8 is Spinel-derived structured and crystallizes in the monoclinic C2 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 three CoO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. All Li–O bond lengths are 2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are one shorter (2.00 Å) and three longer (2.01 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 three CoO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are three shorter (2.01 Å) and one longer (2.02 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 CoO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are three shorter (2.01 Å) and one longer (2.02 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 three CoO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. All Li–O bond lengths are 2.01 Å. There are nine inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.04 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.05 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.04 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.05 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.02 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.04 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.02 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.05 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.02 Å. There are four inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are four shorter (2.12 Å) and two longer (2.13 Å) Co–O bond lengths. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are two shorter (2.11 Å) and four longer (2.13 Å) Co–O bond lengths. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are four shorter (2.12 Å) and two longer (2.13 Å) Co–O bond lengths. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. All Co–O bond lengths are 2.12 Å. There are twenty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form distorted OLiTi2Co trigonal pyramids that share corners with eleven OLiTi3 trigonal pyramids and edges with three OLiTi2Co trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Co 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+, two Ti4+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Co trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form distorted OLiTi2Co trigonal pyramids that share corners with eleven OLiTi2Co trigonal pyramids and edges with three OLiTi3 trigonal pyramids. In the sixth 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. The O–Li bond length is 2.01 Å. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Co2+ atom. The O–Li bond length is 2.01 Å. In the eighth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Co trigonal pyramids. The O–Ti bond length is 1.92 Å. In the ninth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Co trigonal pyramids. In the tenth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Co trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 trigonal pyramids that share corners with eleven OLiTi3 trigonal pyramids and edges with two OLiTi2Co trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Co trigonal pyramids. In the thirteenth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Co trigonal pyramids. The O–Ti bond length is 1.98 Å. In the fourteenth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Co trigonal pyramids. The O–Ti bond length is 1.99 Å. In the fifteenth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form distorted OLiTi2Co trigonal pyramids that share corners with twelve OLiTi2Co trigonal pyramids and edges with two OLiTi3 trigonal pyramids. The O–Li bond length is 2.01 Å. The O–Ti bond length is 1.99 Å. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Co2+ atom. The O–Ti bond length is 1.93 Å. In the seventeenth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 trigonal pyramids that share corners with eleven OLiTi3 trigonal pyramids and edges with three OLiTi2Co trigonal pyramids. Both O–Ti bond lengths are 2.04 Å. In the eighteenth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Co trigonal pyramids. The O–Li bond length is 2.01 Å. The O–Ti bond length is 1.92 Å. In the nineteenth 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. There are one shorter (2.04 Å) and one longer (2.05 Å) O–Ti bond lengths. In the twentieth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form distorted OLiTi2Co trigonal pyramids that share corners with eleven OLiTi2Co trigonal pyramids and edges with three OLiTi3 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form distorted OLiTi2Co trigonal pyramids that share corners with eleven OLiTi2Co trigonal pyramids and edges with three OLiTi3 trigonal pyramids. The O–Li bond length is 2.01 Å. In the twenty-second O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Co trigonal pyramids. The O–Li bond length is 2.01 Å. The O–Ti bond length is 1.94 Å. In the twenty-third O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form distorted OLiTi2Co trigonal pyramids that share corners with twelve OLiTi3 trigonal pyramids and edges with three OLiTi2Co trigonal pyramids. The O–Ti bond length is 1.98 Å. In the twenty-fourth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 trigonal pyramids that share corners with twelve OLiTi3 trigonal pyramids and edges with three OLiTi2Co trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form distorted OLiTi2Co trigonal pyramids that share corners with ten OLiTi3 trigonal pyramids and edges with three OLiTi2Co trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form distorted OLiTi2Co trigonal pyramids that share corners with ten OLiTi2Co trigonal pyramids and edges with three OLiTi3 trigonal pyramids. The O–Li bond length is 2.01 Å. In the twenty-seventh 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. The O–Li bond length is 2.01 Å. In the twenty-eighth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form distorted OLiTi2Co trigonal pyramids that share corners with twelve OLiTi2Co trigonal pyramids and edges with three OLiTi3 trigonal pyramids. The O–Li bond length is 2.01 Å. In the twenty-ninth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Co trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti5Mn7 by Materials Project

Ti5Mn7 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to seven Ti and nine equivalent Mn atoms. There are a spread of Ti–Ti bond distances ranging from 2.83–2.99 Å. There are six shorter (2.82 Å) and three longer (2.91 Å) Ti–Mn bond lengths. In the second Ti site, Ti is bonded in a 12-coordinate geometry to four Ti and twelve Mn atoms. All Ti–Ti bond lengths are 2.93 Å. There are three shorter (2.74 Å) and nine longer (2.81 Å) Ti–Mn bond lengths. In the third Ti site, Ti is bonded to six equivalent Ti and six equivalent Mn atoms to form TiTi6Mn6 cuboctahedra that share corners with twelve equivalent MnTi7Mn5 cuboctahedra, edges with six equivalent TiTi6Mn6 cuboctahedra, and faces with twenty MnTi6Mn6 cuboctahedra. All Ti–Mn bond lengths are 2.49 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to seven Ti and five Mn atoms to form distorted MnTi7Mn5 cuboctahedra that share corners with two equivalent TiTi6Mn6 cuboctahedra, corners with sixteen MnTi7Mn5 cuboctahedra, edges with six equivalent MnTi7Mn5 cuboctahedra, faces with three equivalent TiTi6Mn6 cuboctahedra, and faces with fifteen MnTi7Mn5 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.31–2.50 Å. In the second Mn site, Mn is bonded to six equivalent Ti and six equivalent Mn atoms to form MnTi6Mn6 cuboctahedra that share corners with twelve equivalent MnTi7Mn5 cuboctahedra, edges with six equivalent MnTi6Mn6 cuboctahedra, faces with two equivalent TiTi6Mn6 cuboctahedra, and faces with eighteen equivalent MnTi7Mn5 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Ti by Materials Project

Mg2Ti is beta-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form MgMg10Ti2 cuboctahedra that share corners with eighteen MgMg10Ti2 cuboctahedra, edges with eight equivalent TiMg8Ti4 cuboctahedra, edges with ten MgMg8Ti4 cuboctahedra, faces with eight TiMg8Ti4 cuboctahedra, and faces with twelve MgMg10Ti2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.23 Å. Both Mg–Ti bond lengths are 3.18 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Ti atoms to form MgMg8Ti4 cuboctahedra that share corners with eighteen MgMg10Ti2 cuboctahedra, edges with six MgMg10Ti2 cuboctahedra, edges with twelve TiMg8Ti4 cuboctahedra, faces with six TiMg8Ti4 cuboctahedra, and faces with fourteen MgMg10Ti2 cuboctahedra. There are four shorter (3.01 Å) and two longer (3.13 Å) Mg–Mg bond lengths. All Mg–Ti bond lengths are 3.12 Å. In the third Mg site, Mg is bonded to six Mg and six Ti atoms to form MgMg6Ti6 cuboctahedra that share corners with eighteen MgMg10Ti2 cuboctahedra, edges with four equivalent TiMg8Ti4 cuboctahedra, edges with fourteen MgMg10Ti2 cuboctahedra, faces with ten MgMg10Ti2 cuboctahedra, and faces with ten TiMg8Ti4 cuboctahedra. Both Mg–Mg bond lengths are 3.01 Å. There are two shorter (2.98 Å) and four longer (3.03 Å) Mg–Ti bond lengths. In the fourth Mg site, Mg is bonded to eight Mg and four Ti atoms to form MgMg8Ti4 cuboctahedra that share corners with six equivalent MgMg8Ti4 cuboctahedra, corners with twelve TiMg8Ti4 cuboctahedra, edges with six TiMg8Ti4 cuboctahedra, edges with twelve MgMg10Ti2 cuboctahedra, faces with four TiMg8Ti4 cuboctahedra, and faces with sixteen MgMg10Ti2 cuboctahedra. Both Mg–Mg bond lengths are 3.01 Å. There are two shorter (3.25 Å) and two longer (3.30 Å) Mg–Ti bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to eight Mg and four Ti atoms to form TiMg8Ti4 cuboctahedra that share corners with six equivalent MgMg8Ti4 cuboctahedra, corners with twelve TiMg8Ti4 cuboctahedra, edges with three equivalent TiMg8Ti4 cuboctahedra, edges with fifteen MgMg10Ti2 cuboctahedra, faces with six TiMg8Ti4 cuboctahedra, and faces with fourteen MgMg10Ti2 cuboctahedra. There are two shorter (2.74 Å) and two longer (3.01 Å) Ti–Ti bond lengths. In the second Ti site, Ti is bonded to eight Mg and four Ti atoms to form TiMg8Ti4 cuboctahedra that share corners with six equivalent MgMg8Ti4 cuboctahedra, corners with twelve TiMg8Ti4 cuboctahedra, edges with three equivalent TiMg8Ti4 cuboctahedra, edges with fifteen MgMg8Ti4 cuboctahedra, faces with six TiMg8Ti4 cuboctahedra, and faces with fourteen MgMg10Ti2 cuboctahedra. Both Ti–Ti bond lengths are 3.01 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2FeB2Ru3Rh2 by Materials Project

Ti2Ru3FeRh2B2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to six Ru, four Rh, and three B atoms. There are a spread of Ti–Ru bond distances ranging from 2.71–2.88 Å. There are two shorter (2.75 Å) and two longer (2.94 Å) Ti–Rh bond lengths. There are a spread of Ti–B bond distances ranging from 2.51–2.87 Å. In the second Ti site, Ti is bonded in a 11-coordinate geometry to six Ru, four Rh, and three B atoms. There are a spread of Ti–Ru bond distances ranging from 2.73–2.91 Å. There are two shorter (2.72 Å) and two longer (2.78 Å) Ti–Rh bond lengths. There are a spread of Ti–B bond distances ranging from 2.57–2.80 Å. There are three inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to four Ti, two equivalent Fe, and two equivalent B atoms. Both Ru–Fe bond lengths are 2.53 Å. Both Ru–B bond lengths are 2.15 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to four Ti, two equivalent Fe, and two equivalent B atoms. Both Ru–Fe bond lengths are 2.53 Å. Both Ru–B bond lengths are 2.15 Å. In the third Ru site, Ru is bonded in a 8-coordinate geometry to four Ti, two equivalent Fe, and two equivalent B atoms. Both Ru–Fe bond lengths are 2.54 Å. Both Ru–B bond lengths are 2.13 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Rh atoms. All Fe–Rh bond lengths are 2.54 Å. In the second Fe site, Fe is bonded in a body-centered cubic geometry to eight Ru atoms. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Ti and four equivalent B atoms. All Rh–B bond lengths are 2.20 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Ti and four equivalent B atoms. All Rh–B bond lengths are 2.20 Å. In the third Rh site, Rh is bonded in a 4-coordinate geometry to four Ti, two equivalent Fe, and two equivalent B atoms. Both Rh–B bond lengths are 2.14 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to three Ti, four Ru, and two equivalent Rh atoms. In the second B site, B is bonded in a 6-coordinate geometry to three Ti, two equivalent Ru, and four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2FeB2RuRh4 by Materials Project

Ti2RuFeRh4B2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to two equivalent Ru, eight Rh, and three B atoms. Both Ti–Ru bond lengths are 2.87 Å. There are a spread of Ti–Rh bond distances ranging from 2.74–2.96 Å. There are a spread of Ti–B bond distances ranging from 2.54–2.84 Å. In the second Ti site, Ti is bonded in a 1-coordinate geometry to two equivalent Ru, eight Rh, and three B atoms. Both Ti–Ru bond lengths are 2.71 Å. There are a spread of Ti–Rh bond distances ranging from 2.76–2.95 Å. There are a spread of Ti–B bond distances ranging from 2.51–2.83 Å. Ru is bonded in a 8-coordinate geometry to four Ti, two equivalent Fe, and two equivalent B atoms. Both Ru–Fe bond lengths are 2.55 Å. Both Ru–B bond lengths are 2.18 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Rh atoms. All Fe–Rh bond lengths are 2.57 Å. In the second Fe site, Fe is bonded in a body-centered cubic geometry to eight Rh atoms. All Fe–Rh bond lengths are 2.57 Å. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a 4-coordinate geometry to four Ti, two equivalent Fe, and two equivalent B atoms. Both Rh–B bond lengths are 2.17 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to four Ti, two equivalent Fe, and two equivalent B atoms. Both Rh–B bond lengths are 2.16 Å. In the third Rh site, Rh is bonded in a 8-coordinate geometry to four Ti, two equivalent Fe, and two equivalent B atoms. Both Rh–B bond lengths are 2.18 Å. In the fourth Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Ti and four equivalent B atoms. All Rh–B bond lengths are 2.22 Å. In the fifth Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Ti and four equivalent B atoms. All Rh–B bond lengths are 2.23 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to three Ti and six Rh atoms. In the second B site, B is bonded in a 9-coordinate geometry to three Ti, two equivalent Ru, and four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3Fe5P4 by Materials Project

Ti3Fe5P4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Ti–P bond distances ranging from 2.52–2.57 Å. In the second Ti site, Ti is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Ti–P bond distances ranging from 2.48–2.56 Å. In the third Ti site, Ti is bonded in a 5-coordinate geometry to six Fe and five P atoms. There are a spread of Ti–Fe bond distances ranging from 2.68–2.81 Å. There are a spread of Ti–P bond distances ranging from 2.55–2.58 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 4-coordinate geometry to two equivalent Ti and four P atoms. There are a spread of Fe–P bond distances ranging from 2.25–2.33 Å. In the second Fe site, Fe is bonded in a 4-coordinate geometry to two equivalent Ti and four P atoms. There are two shorter (2.23 Å) and two longer (2.27 Å) Fe–P bond lengths. In the third Fe site, Fe is bonded to one Ti and four P atoms to form distorted corner-sharing FeTiP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.19–2.24 Å. In the fourth Fe site, Fe is bonded in a 4-coordinate geometry to one Ti and four P atoms. There are a spread of Fe–P bond distances ranging from 2.19–2.29 Å. In the fifth Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Fe–P bond distances ranging from 2.41–2.53 Å. There are four inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to five Ti and four Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to four Ti and five Fe atoms. In the third P site, P is bonded in a 9-coordinate geometry to three Ti and six Fe atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to three Ti and six Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2FeB2Ru4Rh by Materials Project

Ti2Ru4FeRhB2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to eight Ru, two equivalent Rh, and three B atoms. There are a spread of Ti–Ru bond distances ranging from 2.73–2.90 Å. Both Ti–Rh bond lengths are 2.95 Å. There are a spread of Ti–B bond distances ranging from 2.56–2.88 Å. In the second Ti site, Ti is bonded in a 7-coordinate geometry to eight Ru, two equivalent Rh, and three B atoms. There are a spread of Ti–Ru bond distances ranging from 2.70–2.92 Å. Both Ti–Rh bond lengths are 2.81 Å. There are one shorter (2.64 Å) and two longer (2.78 Å) Ti–B bond lengths. There are five inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to four Ti, two equivalent Fe, and two equivalent B atoms. Both Ru–Fe bond lengths are 2.53 Å. Both Ru–B bond lengths are 2.15 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to four Ti, two equivalent Fe, and two equivalent B atoms. Both Ru–Fe bond lengths are 2.53 Å. Both Ru–B bond lengths are 2.17 Å. In the third Ru site, Ru is bonded in a 8-coordinate geometry to four Ti, two equivalent Fe, and two equivalent B atoms. Both Ru–Fe bond lengths are 2.55 Å. Both Ru–B bond lengths are 2.14 Å. In the fourth Ru site, Ru is bonded in a 8-coordinate geometry to four equivalent Ti and four equivalent B atoms. All Ru–B bond lengths are 2.19 Å. In the fifth Ru site, Ru is bonded in a distorted body-centered cubic geometry to four equivalent Ti and four equivalent B atoms. All Ru–B bond lengths are 2.19 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Rh atoms. All Fe–Rh bond lengths are 2.53 Å. In the second Fe site, Fe is bonded in a body-centered cubic geometry to eight Ru atoms. Rh is bonded in a 4-coordinate geometry to four Ti, two equivalent Fe, and two equivalent B atoms. Both Rh–B bond lengths are 2.16 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to three Ti and six Ru atoms. In the second B site, B is bonded in a 6-coordinate geometry to three Ti, four Ru, and two equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Ti7O16 by Materials Project

Li7Ti7O16 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six TiO6 octahedra, edges with four TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Li–O bond distances ranging from 2.10–2.32 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share edges with six equivalent LiO6 octahedra and edges with six TiO6 octahedra. There are three shorter (2.08 Å) and three 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 57–65°. There is one shorter (1.89 Å) and three longer (2.04 Å) Li–O bond length. In the fourth 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 56–62°. There are three shorter (1.99 Å) and one longer (2.09 Å) Li–O bond lengths. In the fifth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to six O2- atoms. There are three shorter (1.92 Å) and three longer (2.45 Å) Li–O bond lengths. There are three inequivalent Ti+3.57+ sites. In the first Ti+3.57+ site, Ti+3.57+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three LiO4 tetrahedra, edges with three LiO6 octahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Ti–O bond distances ranging from 1.96–2.07 Å. In the second Ti+3.57+ site, Ti+3.57+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three LiO4 tetrahedra, edges with three LiO6 octahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Ti–O bond distances ranging from 1.99–2.08 Å. In the third Ti+3.57+ site, Ti+3.57+ 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 (1.97 Å) and three longer (2.06 Å) Ti–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and two equivalent Ti+3.57+ atoms to form OLi3Ti2 square pyramids that share corners with three equivalent OLi4Ti2 octahedra, corners with two equivalent OLi3Ti2 square pyramids, corners with four equivalent OLiTi3 tetrahedra, edges with five OLi3Ti3 octahedra, edges with two equivalent OLi3Ti2 square pyramids, and an edgeedge with one OLiTi3 trigonal pyramid. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Ti+3.57+ atoms to form distorted OLiTi3 trigonal pyramids that share corners with three equivalent OLi3Ti3 octahedra, corners with six equivalent OLiTi3 tetrahedra, and edges with three equivalent OLi3Ti2 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the third O2- site, O2- is bonded to one Li1+ and three Ti+3.57+ atoms to form distorted OLiTi3 tetrahedra that share corners with four equivalent OLi3Ti2 square pyramids, corners with two equivalent OLiTi3 tetrahedra, corners with three OLiTi3 trigonal pyramids, an edgeedge with one OLi3Ti3 octahedra, and edges with two equivalent OLiTi3 tetrahedra. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+ and three Ti+3.57+ atoms. In the fifth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Ti+3.57+ atoms to form OLi3Ti3 octahedra that share corners with three equivalent OLi3Ti3 octahedra, corners with three equivalent OLiTi3 trigonal pyramids, edges with three equivalent OLi4Ti2 octahedra, edges with six equivalent OLi3Ti2 square pyramids, and edges with three equivalent OLiTi3 tetrahedra. The corner-sharing octahedral tilt angles are 9°. In the sixth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Ti+3.57+ atoms to form OLi3Ti3 octahedra that share corners with three equivalent OLi3Ti3 octahedra, corners with three equivalent OLiTi3 trigonal pyramids, edges with six equivalent OLi4Ti2 octahedra, and edges with three equivalent OLi3Ti2 square pyramids. The corner-sharing octahedral tilt angles are 9°. In the seventh O2- site, O2- is bonded to four Li1+ and two equivalent Ti+3.57+ atoms to form OLi4Ti2 octahedra that share corners with three equivalent OLi3Ti2 square pyramids, edges with seven OLi3Ti3 octahedra, edges with two equivalent OLi3Ti2 square pyramids, and an edgeedge with one OLiTi3 trigonal pyramid. In the eighth O2- site, O2- is bonded to one Li1+ and three equivalent Ti+3.57+ atoms to form distorted OLiTi3 trigonal pyramids that share corners with three equivalent OLi3Ti3 octahedra, corners with three equivalent OLiTi3 tetrahedra, and edges with three equivalent OLi4Ti2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Ti9O20 by Materials Project

Ba2Ti9O20 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four 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 2.83–3.16 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with eight TiO6 octahedra, edges with two equivalent BaO12 cuboctahedra, edges with two TiO6 octahedra, and faces with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–59°. There are a spread of Ba–O bond distances ranging from 2.84–3.16 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 2.78–3.30 Å. In the fourth 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 2.79–3.17 Å. There are eighteen inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–56°. There are a spread of Ti–O bond distances ranging from 1.82–2.12 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with three TiO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–61°. There are a spread of Ti–O bond distances ranging from 1.80–2.19 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Ti–O bond distances ranging from 1.88–2.11 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, edges with three TiO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–52°. There are a spread of Ti–O bond distances ranging from 1.80–2.13 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 four TiO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Ti–O bond distances ranging from 1.84–2.19 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 three TiO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–57°. There are a spread of Ti–O bond distances ranging from 1.86–2.18 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with four TiO6 octahedra, an edgeedge with one BaO12 cuboctahedra, an edgeedge with one TiO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–47°. There are a spread of Ti–O bond distances ranging from 1.84–2.39 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Ti–O bond distances ranging from 1.86–2.12 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with four TiO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–56°. There are a spread of Ti–O bond distances ranging from 1.84–2.13 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Ti–O bond distances ranging from 1.92–2.05 Å. In the eleventh 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 1.80–2.39 Å. In the twelfth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–61°. There are a spread of Ti–O bond distances ranging from 1.82–2.36 Å. In the thirteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–56°. There are a spread of Ti–O bond distances ranging from 1.90–2.15 Å. In the fourteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra, an edgeedge with one BaO12 cuboctahedra, edges with four TiO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 16–37°. There are a spread of Ti–O bond distances ranging from 1.85–2.17 Å. In the fifteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with four TiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–56°. There are a spread of Ti–O bond distances ranging from 1.89–2.16 Å. In the sixteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Ti–O bond distances ranging from 1.87–2.19 Å. In the seventeenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–55°. There are a spread of Ti–O bond distances ranging from 1.82–2.12 Å. In the eighteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, edges with two TiO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–46°. There are a spread of Ti–O bond distances ranging from 1.83–2.07 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and four Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+ and three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two Ba2+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+ and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Ti4+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and four Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ti4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Ti4+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+ and three Ti4+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Ti4+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Ti4+ atoms. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+ and two Ti4+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ba2+ and three Ti4+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the thirty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the fortieth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti9O20 by Materials Project

Li4Ti9O20 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Li–O bond distances ranging from 1.98–2.05 Å. 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 56–62°. There are a spread of Li–O bond distances ranging from 2.01–2.05 Å. In the third 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 TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are two shorter (1.99 Å) and two longer (2.01 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 LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are three shorter (1.97 Å) and one longer (2.10 Å) Li–O bond lengths. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.11–2.18 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with eleven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Li–O bond distances ranging from 1.99–2.07 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with five LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.07–2.15 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There is two shorter (1.98 Å) and two longer (2.01 Å) Li–O bond length. There are eighteen inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.05 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.83–2.22 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.09 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO4 tetrahedra and edges with six 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 LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.04 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.06 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.04 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.05 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.12 Å. In the eleventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.09 Å. In the twelfth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.06 Å. In the thirteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.86–2.10 Å. In the fourteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.04 Å. In the fifteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.84–2.17 Å. In the sixteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.11 Å. In the seventeenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.82–2.06 Å. In the eighteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.07 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the fifth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 tetrahedra that share corners with two OLiTi3 tetrahedra, a cornercorner with one OLi2Ti2 trigonal pyramid, and edges with three OLiTi3 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+ and three Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 tetrahedra that share corners with two OLiTi3 tetrahedra, corners with two equivalent OLi2Ti2 trigonal pyramids, and edges with three OLiTi3 tetrahedra. In the eleventh O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 tetrahedra that share corners with two OLiTi3 tetrahedra, a cornercorner with one OLi2Ti2 trigonal pyramid, and edges with three OLiTi3 tetrahedra. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 tetrahedra that share corners with two equivalent OLi2Ti2 trigonal pyramids and edges with three OLiTi3 tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted corner-sharing OLiTi3 tetrahedra. In the twentieth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted corner-sharing OLiTi3 tetrahedra. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the twenty-third O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted corner-sharing OLi2Ti2 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted corner-sharing OLiTi3 trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the thirty-second O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted corner-sharing OLi2Ti2 trigonal pyramids. In the thirty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the thirty-fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the thirty-sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ti4+ atoms. In the fortieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ti4+ atom

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiO2 by Materials Project

TiO2 is Low Tridymite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. All Ti–O bond lengths are 1.83 Å. In the second Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There is three shorter (1.83 Å) and one longer (1.84 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There is two shorter (1.82 Å) and two longer (1.83 Å) Ti–O bond length. In the fourth Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There is two shorter (1.82 Å) and two longer (1.83 Å) Ti–O bond length. In the fifth Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.81–1.83 Å. In the sixth Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There is one shorter (1.81 Å) and three longer (1.82 Å) Ti–O bond length. In the seventh Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There is three shorter (1.82 Å) and one longer (1.83 Å) Ti–O bond length. In the eighth Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There is three shorter (1.83 Å) and one longer (1.84 Å) Ti–O bond length. In the ninth Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There is two shorter (1.82 Å) and two longer (1.83 Å) Ti–O bond length. In the tenth Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There is one shorter (1.82 Å) and three longer (1.83 Å) Ti–O bond length. In the eleventh Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There is one shorter (1.82 Å) and three longer (1.83 Å) Ti–O bond length. In the twelfth Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There is three shorter (1.83 Å) and one longer (1.84 Å) Ti–O bond length. In the thirteenth Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There is three shorter (1.83 Å) and one longer (1.84 Å) Ti–O bond length. In the fourteenth Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There is two shorter (1.82 Å) and two longer (1.83 Å) Ti–O bond length. In the fifteenth Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There is three shorter (1.83 Å) and one longer (1.84 Å) Ti–O bond length. In the sixteenth Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There is two shorter (1.82 Å) and two longer (1.83 Å) Ti–O bond length. In the seventeenth Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There is three shorter (1.82 Å) and one longer (1.83 Å) Ti–O bond length. In the eighteenth Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.81–1.83 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the thirty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the thirty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms.

36 MATERIALS SCIENCE↗