Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Ti”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,423 records · Page 79
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ti2CuS4 by Materials Project

CuTi2S4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with two equivalent CuS6 octahedra, corners with eight TiS6 octahedra, edges with two equivalent TiS6 octahedra, edges with two equivalent CuS6 octahedra, and a faceface with one CuS6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Ti–S bond distances ranging from 2.40–2.60 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with two equivalent CuS6 octahedra, corners with eight TiS6 octahedra, edges with two equivalent TiS6 octahedra, edges with two equivalent CuS6 octahedra, and a faceface with one CuS6 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Ti–S bond distances ranging from 2.41–2.54 Å. In the third Ti+3.50+ site, Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with two equivalent CuS6 octahedra, corners with eight TiS6 octahedra, edges with two equivalent TiS6 octahedra, edges with two equivalent CuS6 octahedra, and a faceface with one CuS6 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Ti–S bond distances ranging from 2.41–2.54 Å. In the fourth Ti+3.50+ site, Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with two equivalent CuS6 octahedra, corners with eight TiS6 octahedra, edges with two equivalent TiS6 octahedra, edges with two equivalent CuS6 octahedra, and a faceface with one CuS6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Ti–S bond distances ranging from 2.40–2.60 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six S2- atoms to form CuS6 octahedra that share corners with four TiS6 octahedra, corners with four equivalent CuS6 octahedra, edges with four TiS6 octahedra, and faces with two TiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Cu–S bond distances ranging from 2.33–2.67 Å. In the second Cu1+ site, Cu1+ is bonded to six S2- atoms to form CuS6 octahedra that share corners with four TiS6 octahedra, corners with four equivalent CuS6 octahedra, edges with four TiS6 octahedra, and faces with two TiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Cu–S bond distances ranging from 2.33–2.67 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ti+3.50+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ti+3.50+ and one Cu1+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Ti+3.50+ and two Cu1+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Ti+3.50+ and two Cu1+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Ti+3.50+ and two Cu1+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ti+3.50+ and one Cu1+ atom. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ti+3.50+ and one Cu1+ atom. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to three Ti+3.50+ and two Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti9Fe2(B4Ru9)2 by Materials Project

Ti9Fe2(Ru9B4)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are four inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to ten Ru and three B atoms. There are a spread of Ti–Ru bond distances ranging from 2.79–2.92 Å. There are a spread of Ti–B bond distances ranging from 2.63–2.89 Å. In the second Ti site, Ti is bonded in a 12-coordinate geometry to eight Ru and four B atoms. There are four shorter (2.67 Å) and four longer (2.83 Å) Ti–Ru bond lengths. There are two shorter (2.71 Å) and two longer (2.85 Å) Ti–B bond lengths. In the third Ti site, Ti is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Ti–Ru bond lengths are 2.59 Å. In the fourth Ti site, Ti is bonded in a body-centered cubic geometry to eight Ru atoms. There are four shorter (2.56 Å) and four longer (2.59 Å) Ti–Ru 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 2.62 Å. Both Ru–B bond lengths are 2.17 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to six Ti and two equivalent B atoms. Both Ru–B bond lengths are 2.18 Å. In the third Ru site, Ru is bonded in a 8-coordinate geometry to six Ti and two equivalent B atoms. Both Ru–B bond lengths are 2.16 Å. In the fourth Ru site, Ru is bonded in a 8-coordinate geometry to four Ti and four B atoms. There are two shorter (2.21 Å) and two longer (2.23 Å) Ru–B bond lengths. In the fifth Ru site, Ru is bonded in a 4-coordinate geometry to four equivalent Fe and four equivalent B atoms. All Ru–Fe bond lengths are 2.81 Å. All Ru–B bond lengths are 2.23 Å. Fe is bonded in a 11-coordinate geometry to eight Ru, one Fe, and two equivalent B atoms. The Fe–Fe bond length is 2.39 Å. Both Fe–B bond lengths are 2.54 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to two Ti, six Ru, and one Fe atom. In the second B site, B is bonded in a 9-coordinate geometry to three Ti and six Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ti4O8 by Materials Project

Li3Ti4O8 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.64 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with five TiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with five TiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–53°. There are a spread of Li–O bond distances ranging from 1.95–2.38 Å. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.25 Å. There are four inequivalent Ti+3.25+ sites. In the first Ti+3.25+ site, Ti+3.25+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Ti–O bond distances ranging from 1.95–2.23 Å. In the second Ti+3.25+ site, Ti+3.25+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Ti–O bond distances ranging from 2.00–2.07 Å. In the third Ti+3.25+ site, Ti+3.25+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent TiO6 octahedra, edges with four TiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Ti–O bond distances ranging from 1.99–2.07 Å. In the fourth Ti+3.25+ site, Ti+3.25+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with four equivalent TiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–47°. There are a spread of Ti–O bond distances ranging from 1.99–2.16 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Ti+3.25+ atoms to form OLiTi3 trigonal pyramids that share corners with three equivalent OLi3Ti3 octahedra, a cornercorner with one OLi2Ti3 square pyramid, corners with two equivalent OLiTi3 tetrahedra, corners with two equivalent OLiTi3 trigonal pyramids, and edges with three OLi3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 12–25°. In the second O2- site, O2- is bonded to three Li1+ and three Ti+3.25+ atoms to form OLi3Ti3 octahedra that share corners with three equivalent OLiTi3 trigonal pyramids, edges with six OLi3Ti3 octahedra, and edges with three OLiTi3 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and three Ti+3.25+ atoms to form distorted OLiTi3 tetrahedra that share corners with two equivalent OLi2Ti3 square pyramids, corners with two equivalent OLiTi3 tetrahedra, corners with three OLiTi3 trigonal pyramids, and edges with two equivalent OLi2Ti3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Ti+3.25+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and three Ti+3.25+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.25+ atoms to form OLi2Ti3 square pyramids that share corners with two equivalent OLiTi3 tetrahedra, corners with three OLiTi3 trigonal pyramids, edges with two equivalent OLi2Ti3 square pyramids, and edges with two equivalent OLiTi3 tetrahedra. In the seventh O2- site, O2- is bonded to three Li1+ and three Ti+3.25+ atoms to form OLi3Ti3 octahedra that share corners with three equivalent OLiTi3 trigonal pyramids, edges with six OLi3Ti3 octahedra, and edges with three OLiTi3 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Li1+ and three Ti+3.25+ atoms to form OLiTi3 trigonal pyramids that share corners with three equivalent OLi3Ti3 octahedra, corners with two equivalent OLi2Ti3 square pyramids, a cornercorner with one OLiTi3 tetrahedra, corners with two equivalent OLiTi3 trigonal pyramids, and edges with three OLi3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 14–19°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTi4O8 by Materials Project

LiTi4O8 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.13 Å. There are four inequivalent Ti+3.75+ sites. In the first Ti+3.75+ site, Ti+3.75+ 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 48–49°. There are a spread of Ti–O bond distances ranging from 1.94–2.08 Å. In the second Ti+3.75+ site, Ti+3.75+ 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 47–49°. There are a spread of Ti–O bond distances ranging from 1.92–2.08 Å. In the third Ti+3.75+ site, Ti+3.75+ 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 48–49°. There are a spread of Ti–O bond distances ranging from 1.94–2.07 Å. In the fourth Ti+3.75+ site, Ti+3.75+ 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 47–49°. There are a spread of Ti–O bond distances ranging from 1.92–2.04 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.75+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.75+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Ti+3.75+ atoms to form distorted OLiTi3 tetrahedra that share corners with two equivalent OLi2Ti3 square pyramids, corners with two equivalent OLiTi3 tetrahedra, and edges with two equivalent OLi2Ti3 square pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.75+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.75+ atoms to form OLi2Ti3 square pyramids that share corners with two equivalent OLiTi3 tetrahedra, edges with two equivalent OLi2Ti3 square pyramids, and edges with two equivalent OLiTi3 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.75+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaTi6O12 by Materials Project

LaTi6O12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.51 Å) and two longer (2.52 Å) La–O bond lengths. There are four inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Ti–O bond distances ranging from 1.95–2.09 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Ti–O bond distances ranging from 1.91–2.07 Å. In the third Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Ti–O bond distances ranging from 1.91–2.10 Å. In the fourth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Ti–O bond distances ranging from 1.94–2.06 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.50+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one La3+ and three Ti+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one La3+ and three Ti+3.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTi4O8 by Materials Project

NaTi4O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.50 Å. There are four inequivalent Ti+3.75+ sites. In the first Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–52°. There are a spread of Ti–O bond distances ranging from 1.89–2.10 Å. In the second Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–53°. There are a spread of Ti–O bond distances ranging from 1.92–2.11 Å. In the third Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–53°. There are a spread of Ti–O bond distances ranging from 1.91–2.11 Å. In the fourth Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–52°. There are a spread of Ti–O bond distances ranging from 1.86–2.13 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.75+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ti+3.75+ atoms. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+ and three Ti+3.75+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.75+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two Ti+3.75+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Ti+3.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTi6O12 by Materials Project

NaTi6O12 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.05–2.32 Å. There are four inequivalent Ti+3.83+ sites. In the first Ti+3.83+ site, Ti+3.83+ 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 47–49°. There are a spread of Ti–O bond distances ranging from 1.92–2.06 Å. In the second Ti+3.83+ site, Ti+3.83+ 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 48–49°. There are a spread of Ti–O bond distances ranging from 1.94–2.06 Å. In the third Ti+3.83+ site, Ti+3.83+ 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 44–50°. There are a spread of Ti–O bond distances ranging from 1.96–2.07 Å. In the fourth Ti+3.83+ site, Ti+3.83+ 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 44–49°. There are a spread of Ti–O bond distances ranging from 1.93–2.06 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.83+ atoms. In the second O2- site, O2- is bonded to one Na1+ and three Ti+3.83+ atoms to form a mixture of corner and edge-sharing ONaTi3 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to one Na1+ and three Ti+3.83+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.83+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.83+ atoms. In the sixth O2- site, O2- is bonded to one Na1+ and three Ti+3.83+ atoms to form a mixture of corner and edge-sharing ONaTi3 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.83+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.83+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsTi8O16 by Materials Project

CsTi8O16 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.02–3.20 Å. There are four inequivalent Ti+3.88+ sites. In the first Ti+3.88+ site, Ti+3.88+ 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 47–50°. There are a spread of Ti–O bond distances ranging from 1.95–2.03 Å. In the second Ti+3.88+ site, Ti+3.88+ 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 47–50°. There are a spread of Ti–O bond distances ranging from 1.97–2.02 Å. In the third Ti+3.88+ site, Ti+3.88+ 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 48–50°. There are a spread of Ti–O bond distances ranging from 1.97–2.02 Å. In the fourth Ti+3.88+ site, Ti+3.88+ 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 47–49°. There are a spread of Ti–O bond distances ranging from 1.95–2.04 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+ and three Ti+3.88+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+ and three Ti+3.88+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.88+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.88+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.88+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.88+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Cs1+ and three Ti+3.88+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+ and three Ti+3.88+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTi2O4 by Materials Project

LiTi2O4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, edges with two equivalent LiO6 octahedra, and edges with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. There are a spread of Li–O bond distances ranging from 1.97–2.73 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share a cornercorner with one LiO6 octahedra, corners with three TiO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–87°. There are a spread of Li–O bond distances ranging from 1.99–2.06 Å. There are four inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four TiO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, edges with three equivalent LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–23°. There are a spread of Ti–O bond distances ranging from 1.87–2.27 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 four TiO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, edges with three equivalent LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–24°. There are a spread of Ti–O bond distances ranging from 1.94–2.17 Å. In the third Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four TiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four TiO6 octahedra, and edges with three equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–23°. There are a spread of Ti–O bond distances ranging from 1.94–2.18 Å. In the fourth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, edges with four TiO6 octahedra, and edges with three equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–22°. There are a spread of Ti–O bond distances ranging from 1.96–2.16 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Ti+3.50+ atoms to form OLiTi3 trigonal pyramids that share a cornercorner with one OLi2Ti3 trigonal bipyramid, corners with two equivalent OLiTi3 trigonal pyramids, and edges with three equivalent OLi3Ti3 octahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Ti+3.50+ atoms. In the third O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.50+ atoms. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three Ti+3.50+ atoms to form OLi3Ti3 octahedra that share corners with two equivalent OLi3Ti3 octahedra, edges with two equivalent OLi3Ti3 octahedra, an edgeedge with one OLi2Ti3 trigonal bipyramid, and edges with three equivalent OLiTi3 trigonal pyramids. The corner-sharing octahedral tilt angles are 25°. In the fifth O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.50+ atoms to form OLi2Ti3 trigonal bipyramids that share corners with two equivalent OLi2Ti3 trigonal bipyramids, a cornercorner with one OLiTi3 trigonal pyramid, and an edgeedge with one OLi3Ti3 octahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+ and three equivalent Ti+3.50+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three equivalent Ti+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4ZnO8 by Materials Project

Ti4ZnO8 is zeta iron carbide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–O bond distances ranging from 1.95–2.06 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Ti–O bond distances ranging from 1.96–2.05 Å. In the third Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Ti–O bond distances ranging from 1.94–2.03 Å. In the fourth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Ti–O bond distances ranging from 1.97–2.05 Å. Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.80 Å) and two longer (2.84 Å) Zn–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.50+ and two equivalent Zn2+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.50+ and two equivalent Zn2+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTi4O8 by Materials Project

CaTi4O8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.51 Å. There are four inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Ti–O bond distances ranging from 1.91–2.18 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Ti–O bond distances ranging from 1.93–2.15 Å. In the third Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Ti–O bond distances ranging from 1.92–2.07 Å. In the fourth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Ti–O bond distances ranging from 1.94–2.12 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.50+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Ti+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Ti+3.50+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ti+3.50+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Ca2+ and three Ti+3.50+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ti3 trigonal bipyramids. In the seventh O2- site, O2- is bonded to two equivalent Ca2+ and three Ti+3.50+ atoms to form a mixture of edge and corner-sharing OCa2Ti3 square pyramids. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ti+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4ZnO8 by Materials Project

Ti4ZnO8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.87–2.40 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent ZnO5 square pyramids, edges with four TiO6 octahedra, and a faceface with one ZnO5 square pyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ti–O bond distances ranging from 1.92–2.23 Å. In the third Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent ZnO5 square pyramids, and edges with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.94–2.10 Å. In the fourth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, corners with two equivalent ZnO5 square pyramids, edges with two equivalent TiO6 octahedra, and an edgeedge with one ZnO5 square pyramid. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Ti–O bond distances ranging from 1.98–2.13 Å. Zn2+ is bonded to five O2- atoms to form ZnO5 square pyramids that share corners with six TiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent ZnO5 square pyramids, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–54°. There are a spread of Zn–O bond distances ranging from 2.08–2.17 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.50+ atoms. In the fourth O2- site, O2- is bonded to three Ti+3.50+ and one Zn2+ atom to form distorted OTi3Zn trigonal pyramids that share corners with two equivalent OTi3Zn trigonal pyramids, edges with two equivalent OTi3Zn2 square pyramids, and edges with two equivalent OTi3Zn2 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ti+3.50+ atoms. In the sixth O2- site, O2- is bonded to three Ti+3.50+ and two equivalent Zn2+ atoms to form distorted OTi3Zn2 trigonal bipyramids that share corners with two equivalent OTi3Zn2 square pyramids, an edgeedge with one OTi3Zn2 square pyramid, edges with two equivalent OTi3Zn2 trigonal bipyramids, and edges with two equivalent OTi3Zn trigonal pyramids. In the seventh O2- site, O2- is bonded to three Ti+3.50+ and two equivalent Zn2+ atoms to form OTi3Zn2 square pyramids that share corners with two equivalent OTi3Zn2 trigonal bipyramids, edges with two equivalent OTi3Zn2 square pyramids, an edgeedge with one OTi3Zn2 trigonal bipyramid, and edges with two equivalent OTi3Zn trigonal pyramids. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ti+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MgTi8O16 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ti4O8 by Materials Project

Li3Ti4O8 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three equivalent TiO6 octahedra, edges with three LiO6 octahedra, edges with six TiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–50°. There are a spread of Li–O bond distances ranging from 1.96–2.29 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with four equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with six TiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–50°. There are a spread of Li–O bond distances ranging from 1.97–2.34 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with six LiO6 octahedra, an edgeedge with one LiO6 octahedra, edges with six TiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–54°. There are a spread of Li–O bond distances ranging from 2.00–2.27 Å. There are four inequivalent Ti+3.25+ sites. In the first Ti+3.25+ site, Ti+3.25+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, edges with three TiO6 octahedra, edges with five LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–50°. There are a spread of Ti–O bond distances ranging from 1.95–2.17 Å. In the second Ti+3.25+ site, Ti+3.25+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with six TiO6 octahedra, edges with three TiO6 octahedra, edges with four LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–50°. There are a spread of Ti–O bond distances ranging from 1.98–2.14 Å. In the third Ti+3.25+ site, Ti+3.25+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with six TiO6 octahedra, edges with three TiO6 octahedra, edges with four LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–50°. There are a spread of Ti–O bond distances ranging from 2.01–2.11 Å. In the fourth Ti+3.25+ site, Ti+3.25+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with six TiO6 octahedra, edges with three TiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–54°. There are a spread of Ti–O bond distances ranging from 1.97–2.14 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and three Ti+3.25+ atoms to form distorted OLi2Ti3 trigonal bipyramids that share corners with two equivalent OLi3Ti3 octahedra, corners with five OLi2Ti3 square pyramids, a cornercorner with one OLi2Ti3 trigonal bipyramid, an edgeedge with one OLi3Ti3 octahedra, edges with three OLi2Ti3 square pyramids, and an edgeedge with one OLi2Ti3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 6–7°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Ti+3.25+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+ and three Ti+3.25+ atoms. In the fourth O2- site, O2- is bonded to two Li1+ and three Ti+3.25+ atoms to form distorted OLi2Ti3 trigonal bipyramids that share corners with two equivalent OLi3Ti3 octahedra, corners with five OLi2Ti3 square pyramids, a cornercorner with one OLi2Ti3 trigonal bipyramid, an edgeedge with one OLi3Ti3 octahedra, edges with three OLi2Ti3 square pyramids, and an edgeedge with one OLi2Ti3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 3–12°. In the fifth O2- site, O2- is bonded to two Li1+ and three Ti+3.25+ atoms to form OLi2Ti3 square pyramids that share corners with two OLi2Ti3 square pyramids, corners with two equivalent OLi2Ti3 trigonal bipyramids, edges with two equivalent OLi3Ti3 octahedra, edges with two OLi2Ti3 square pyramids, and edges with three OLi2Ti3 trigonal bipyramids. In the sixth O2- site, O2- is bonded to three Li1+ and three Ti+3.25+ atoms to form a mixture of edge and corner-sharing OLi3Ti3 octahedra. In the seventh O2- site, O2- is bonded to two Li1+ and three Ti+3.25+ atoms to form OLi2Ti3 square pyramids that share corners with two OLi2Ti3 square pyramids, corners with four OLi2Ti3 trigonal bipyramids, edges with two equivalent OLi3Ti3 octahedra, edges with two OLi2Ti3 square pyramids, and an edgeedge with one OLi2Ti3 trigonal bipyramid. In the eighth O2- site, O2- is bonded to two Li1+ and three Ti+3.25+ atoms to form OLi2Ti3 square pyramids that share corners with two OLi2Ti3 square pyramids, corners with four OLi2Ti3 trigonal bipyramids, edges with two equivalent OLi3Ti3 octahedra, edges with two OLi2Ti3 square pyramids, and edges with two OLi2Ti3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTi2Al by Materials Project

Ti2ZrAl is beta-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Zr is bonded to two equivalent Zr, six Ti, and four Al atoms to form ZrZr2Ti6Al4 cuboctahedra that share corners with four equivalent TiZr4Ti4Al4 cuboctahedra, corners with four equivalent AlZr4Ti8 cuboctahedra, corners with ten equivalent ZrZr2Ti6Al4 cuboctahedra, edges with two equivalent ZrZr2Ti6Al4 cuboctahedra, edges with six AlZr4Ti8 cuboctahedra, edges with ten TiZr4Ti4Al4 cuboctahedra, faces with four equivalent ZrZr2Ti6Al4 cuboctahedra, faces with four AlZr4Ti8 cuboctahedra, and faces with twelve TiZr4Ti4Al4 cuboctahedra. There are one shorter (2.96 Å) and one longer (2.98 Å) Zr–Zr bond lengths. There are a spread of Zr–Ti bond distances ranging from 2.93–3.00 Å. There are a spread of Zr–Al bond distances ranging from 2.95–2.97 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to four equivalent Zr, four equivalent Ti, and four Al atoms to form TiZr4Ti4Al4 cuboctahedra that share corners with four equivalent AlZr4Ti8 cuboctahedra, corners with six equivalent TiZr4Ti4Al4 cuboctahedra, corners with eight equivalent ZrZr2Ti6Al4 cuboctahedra, edges with four equivalent ZrZr2Ti6Al4 cuboctahedra, edges with six AlZr4Ti8 cuboctahedra, edges with eight equivalent TiZr2Ti6Al4 cuboctahedra, faces with four equivalent ZrZr2Ti6Al4 cuboctahedra, faces with four AlZr4Ti8 cuboctahedra, and faces with twelve TiZr4Ti4Al4 cuboctahedra. All Ti–Ti bond lengths are 2.95 Å. There are two shorter (2.90 Å) and two longer (2.97 Å) Ti–Al bond lengths. In the second Ti site, Ti is bonded to two equivalent Zr, six Ti, and four Al atoms to form distorted TiZr2Ti6Al4 cuboctahedra that share corners with four equivalent AlZr4Ti8 cuboctahedra, corners with fourteen TiZr2Ti6Al4 cuboctahedra, edges with four equivalent ZrZr2Ti6Al4 cuboctahedra, edges with six AlZr4Ti8 cuboctahedra, edges with eight TiZr4Ti4Al4 cuboctahedra, faces with four AlZr4Ti8 cuboctahedra, faces with eight equivalent ZrZr2Ti6Al4 cuboctahedra, and faces with eight TiZr4Ti4Al4 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.83–3.10 Å. There are a spread of Ti–Al bond distances ranging from 2.88–3.05 Å. In the third Ti site, Ti is bonded to four equivalent Zr, four equivalent Ti, and four Al atoms to form distorted TiZr4Ti4Al4 cuboctahedra that share corners with four equivalent AlZr4Ti8 cuboctahedra, corners with fourteen TiZr2Ti6Al4 cuboctahedra, edges with four equivalent TiZr2Ti6Al4 cuboctahedra, edges with six AlZr4Ti8 cuboctahedra, edges with eight equivalent ZrZr2Ti6Al4 cuboctahedra, faces with four equivalent ZrZr2Ti6Al4 cuboctahedra, faces with four AlZr4Ti8 cuboctahedra, and faces with twelve TiZr4Ti4Al4 cuboctahedra. There are two shorter (2.90 Å) and two longer (2.97 Å) Ti–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Zr and eight Ti atoms to form AlZr4Ti8 cuboctahedra that share corners with four equivalent TiZr4Ti4Al4 cuboctahedra, corners with six equivalent AlZr4Ti8 cuboctahedra, corners with eight equivalent ZrZr2Ti6Al4 cuboctahedra, edges with four equivalent ZrZr2Ti6Al4 cuboctahedra, edges with fourteen TiZr4Ti4Al4 cuboctahedra, faces with four equivalent ZrZr2Ti6Al4 cuboctahedra, faces with eight TiZr4Ti4Al4 cuboctahedra, and faces with eight AlZr4Ti8 cuboctahedra. In the second Al site, Al is bonded to four equivalent Zr and eight Ti atoms to form AlZr4Ti8 cuboctahedra that share corners with six equivalent AlZr4Ti8 cuboctahedra, corners with twelve TiZr2Ti6Al4 cuboctahedra, edges with eight equivalent ZrZr2Ti6Al4 cuboctahedra, edges with ten TiZr4Ti4Al4 cuboctahedra, faces with four equivalent ZrZr2Ti6Al4 cuboctahedra, faces with eight TiZr4Ti4Al4 cuboctahedra, and faces with eight AlZr4Ti8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4O7 by Materials Project

Ti4O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form a mixture of distorted face, edge, and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of Ti–O bond distances ranging from 1.88–2.18 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form a mixture of distorted face, edge, and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Ti–O bond distances ranging from 1.87–2.18 Å. In the third Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of Ti–O bond distances ranging from 1.94–2.08 Å. In the fourth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–60°. There are a spread of Ti–O bond distances ranging from 1.95–2.12 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.50+ atoms. In the fourth O2- site, O2- is bonded to four Ti+3.50+ atoms to form distorted edge-sharing OTi4 trigonal pyramids. In the fifth O2- site, O2- is bonded to four Ti+3.50+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.50+ atoms. In the seventh O2- site, O2- is bonded to four Ti+3.50+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ti8O16 by Materials Project

Li3Ti8O16 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are two shorter (2.01 Å) and two longer (2.03 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are three shorter (2.02 Å) and one longer (2.03 Å) Li–O bond lengths. There are four inequivalent Ti+3.62+ sites. In the first Ti+3.62+ site, Ti+3.62+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.05 Å. In the second Ti+3.62+ site, Ti+3.62+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.04 Å. In the third Ti+3.62+ site, Ti+3.62+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.98–2.03 Å. In the fourth Ti+3.62+ site, Ti+3.62+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four LiO4 tetrahedra and edges with six TiO6 octahedra. There are two shorter (1.99 Å) and four longer (2.02 Å) Ti–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Ti+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+ and three Ti+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.62+ atoms. In the fourth O2- site, O2- is bonded to one Li1+ and three Ti+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+ and three Ti+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Li1+ and three Ti+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.62+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTi3P3O13 by Materials Project

LiTi3P3O13 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with five TiO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Li–O bond distances ranging from 1.95–2.47 Å. There are three inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with three equivalent LiO5 square pyramids, corners with three PO4 tetrahedra, a cornercorner with one TiO5 trigonal bipyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ti–O bond distances ranging from 1.84–2.24 Å. In the second Ti+3.33+ site, Ti+3.33+ is bonded to five O2- atoms to form TiO5 trigonal bipyramids that share a cornercorner with one TiO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ti–O bond distances ranging from 1.84–2.01 Å. In the third Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent LiO5 square pyramids, corners with four PO4 tetrahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ti–O bond distances ranging from 2.04–2.16 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three equivalent TiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 28°. There is three shorter (1.53 Å) and one longer (1.58 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra, a cornercorner with one TiO5 trigonal bipyramid, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 42–53°. There is three shorter (1.54 Å) and one longer (1.58 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TiO6 octahedra, corners with three equivalent LiO5 square pyramids, a cornercorner with one TiO5 trigonal bipyramid, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti+3.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ti+3.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti+3.33+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Ti+3.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti+3.33+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.33+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.33+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti+3.33+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti+3.33+, and one P5+ atom.

36 MATERIALS SCIENCE↗