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DOE OSTI2020

Materials Data on Li2TiCuO4 by Materials Project

Li2TiCuO4 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with two equivalent CuO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–17°. There are four shorter (2.13 Å) and two longer (2.16 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are four shorter (2.10 Å) and two longer (2.62 Å) Li–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are four shorter (1.99 Å) and two longer (2.02 Å) Ti–O bond lengths. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CuO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–17°. There are four shorter (1.99 Å) and two longer (2.47 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Ti4+, and two equivalent Cu2+ atoms to form a mixture of distorted edge and corner-sharing OLi3TiCu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Ti4+, and one Cu2+ atom to form distorted OLi3Ti2Cu octahedra that share corners with six equivalent OLi3Ti2Cu octahedra and edges with twelve OLi3TiCu2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2TiCuO4 by Materials Project

Li2TiCuO4 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two 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 four shorter (1.99 Å) and two longer (2.68 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are four shorter (2.02 Å) and two longer (2.32 Å) Li–O bond lengths. Ti4+ 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 equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There is four shorter (1.99 Å) and two longer (2.00 Å) Ti–O bond length. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent CuO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are four shorter (2.02 Å) and two longer (2.37 Å) Cu–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, one Ti4+, and two equivalent Cu2+ atoms. There are two shorter (2.02 Å) and one longer (2.68 Å) O–Li bond lengths. In the second O2- site, O2- is bonded to three Li1+, two equivalent Ti4+, and one Cu2+ atom to form a mixture of edge and corner-sharing OLi3Ti2Cu octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, one Ti4+, and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded to three Li1+, two equivalent Ti4+, and one Cu2+ atom to form a mixture of edge and corner-sharing OLi3Ti2Cu octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The O–Li bond length is 2.32 Å. The O–Cu bond length is 2.37 Å. In the fifth O2- site, O2- is bonded to three Li1+, two equivalent Ti4+, and one Cu2+ atom to form a mixture of edge and corner-sharing OLi3Ti2Cu octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (1.99 Å) and one longer (2.32 Å) O–Li bond lengths. Both O–Ti bond lengths are 1.99 Å. The O–Cu bond length is 2.37 Å. In the sixth O2- site, O2- is bonded to three Li1+, two equivalent Ti4+, and one Cu2+ atom to form a mixture of edge and corner-sharing OLi3Ti2Cu octahedra. The corner-sharing octahedra tilt angles range from 0–2°. Both O–Li bond lengths are 1.99 Å. Both O–Ti bond lengths are 1.99 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Ti2Cu5O12 by Materials Project

Li5Ti2Cu5O12 crystallizes in the monoclinic C2 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 a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, corners with three CuO6 octahedra, edges with two TiO6 octahedra, edges with three CuO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–21°. There are a spread of Li–O bond distances ranging from 2.01–2.37 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, corners with three CuO6 octahedra, edges with two TiO6 octahedra, edges with three CuO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–23°. There are a spread of Li–O bond distances ranging from 2.01–2.42 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four LiO6 octahedra, edges with three equivalent TiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–17°. There are a spread of Li–O bond distances ranging from 1.98–2.45 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four LiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Ti–O bond distances ranging from 1.91–2.05 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with six CuO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ti–O bond distances ranging from 1.94–2.06 Å. There are four inequivalent Cu+2.20+ sites. In the first Cu+2.20+ site, Cu+2.20+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four LiO6 octahedra, edges with three equivalent TiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–19°. There are a spread of Cu–O bond distances ranging from 1.97–2.49 Å. In the second Cu+2.20+ site, Cu+2.20+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.05 Å. In the third Cu+2.20+ site, Cu+2.20+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four LiO6 octahedra, edges with three equivalent TiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–23°. There are a spread of Cu–O bond distances ranging from 1.96–2.55 Å. In the fourth Cu+2.20+ site, Cu+2.20+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four LiO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–21°. There are a spread of Cu–O bond distances ranging from 1.91–2.52 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Ti4+, and one Cu+2.20+ atom to form distorted OLi3TiCu square pyramids that share corners with eight OLi2TiCu3 octahedra, a cornercorner with one OLi3TiCu square pyramid, edges with six OLi3TiCu2 octahedra, and edges with two OLi3TiCu square pyramids. The corner-sharing octahedra tilt angles range from 9–82°. In the second O2- site, O2- is bonded to two Li1+, one Ti4+, and three Cu+2.20+ atoms to form distorted OLi2TiCu3 octahedra that share corners with four OLi2TiCu3 octahedra, corners with four OLi3TiCu square pyramids, edges with seven OLi2TiCu3 octahedra, and edges with three equivalent OLi2TiCu2 square pyramids. The corner-sharing octahedra tilt angles range from 2–3°. In the third O2- site, O2- is bonded to three Li1+, one Ti4+, and two Cu+2.20+ atoms to form distorted OLi3TiCu2 octahedra that share corners with four OLi2TiCu3 octahedra, corners with four OLi3TiCu square pyramids, edges with seven OLi2TiCu3 octahedra, and edges with three equivalent OLi3TiCu square pyramids. The corner-sharing octahedra tilt angles range from 3–7°. In the fourth O2- site, O2- is bonded to two Li1+, one Ti4+, and two Cu+2.20+ atoms to form distorted OLi2TiCu2 square pyramids that share corners with eight OLi2TiCu3 octahedra, a cornercorner with one OLi2TiCu2 square pyramid, edges with six OLi2TiCu3 octahedra, and edges with two OLi3TiCu square pyramids. The corner-sharing octahedra tilt angles range from 13–81°. In the fifth O2- site, O2- is bonded to three Li1+, one Ti4+, and two Cu+2.20+ atoms to form OLi3TiCu2 octahedra that share corners with four OLi2TiCu3 octahedra, corners with four OLi3TiCu square pyramids, edges with seven OLi2TiCu3 octahedra, and edges with three equivalent OLi3TiCu square pyramids. The corner-sharing octahedra tilt angles range from 2–7°. In the sixth O2- site, O2- is bonded to two Li1+, one Ti4+, and three Cu+2.20+ atoms to form distorted OLi2TiCu3 octahedra that share corners with four OLi2TiCu3 octahedra, corners with four OLi3TiCu square pyramids, edges with seven OLi2TiCu3 octahedra, and edges with three equivalent OLi2TiCu2 square pyramids. The corner-sharing octahedra tilt angles range from 2–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ti(CuO2)4 by Materials Project

Li3Ti(CuO2)4 crystallizes in the monoclinic C2/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 LiO6 octahedra that share edges with two equivalent TiO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with four LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.14–2.19 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with four equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are four shorter (2.09 Å) and two longer (2.70 Å) Li–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with four equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are four shorter (1.98 Å) and two longer (2.07 Å) Ti–O bond lengths. There are three inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. In the second Cu+2.25+ site, Cu+2.25+ is bonded to six O2- atoms to form CuO6 octahedra that share edges with two equivalent TiO6 octahedra and edges with six LiO6 octahedra. There are two shorter (1.98 Å) and four longer (2.13 Å) Cu–O bond lengths. In the third Cu+2.25+ site, Cu+2.25+ is bonded in a distorted square co-planar geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.62 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, one Ti4+, and two equivalent Cu+2.25+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Li1+, one Ti4+, and three Cu+2.25+ atoms. In the third O2- site, O2- is bonded to two equivalent Li1+ and three Cu+2.25+ atoms to form distorted corner-sharing OLi2Cu3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ti2CuO6 by Materials Project

Li3Ti2CuO6 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/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 LiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent CuO6 octahedra, edges with two equivalent CuO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are four shorter (2.06 Å) and two longer (2.21 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with five equivalent TiO6 octahedra, edges with two equivalent CuO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Li–O bond distances ranging from 2.05–2.24 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CuO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Ti–O bond distances ranging from 1.85–2.23 Å. Cu1+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CuO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are four shorter (2.16 Å) and two longer (2.28 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+, two equivalent Ti4+, and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OLi3Ti2Cu octahedra. The corner-sharing octahedra tilt angles range from 0–14°. In the second O2- site, O2- is bonded to three Li1+ and three equivalent Ti4+ atoms to form a mixture of edge and corner-sharing OLi3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. In the third O2- site, O2- is bonded to three Li1+, one Ti4+, and two equivalent Cu1+ atoms to form a mixture of edge and corner-sharing OLi3TiCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Ti2Cu3O10 by Materials Project

Li5Ti2Cu3O10 crystallizes in the triclinic P-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 distorted LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent TiO6 octahedra, corners with three equivalent CuO6 octahedra, an edgeedge with one CuO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–25°. There are a spread of Li–O bond distances ranging from 2.01–2.66 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent CuO6 octahedra, corners with three equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–20°. There are a spread of Li–O bond distances ranging from 2.03–2.47 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four LiO6 octahedra, edges with two equivalent CuO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Li–O bond distances ranging from 2.02–2.29 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five LiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Ti–O bond distances ranging from 1.87–2.16 Å. There are two inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (2.04 Å) Cu–O bond length. In the second Cu+2.33+ site, Cu+2.33+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with five LiO6 octahedra, edges with two equivalent CuO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–25°. There are a spread of Cu–O bond distances ranging from 1.91–2.58 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Ti4+, and two equivalent Cu+2.33+ atoms to form distorted OLi2TiCu2 trigonal bipyramids that share corners with nine OLi2TiCu3 octahedra, edges with seven OLi2TiCu3 octahedra, and an edgeedge with one OLi2TiCu2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 2–82°. In the second O2- site, O2- is bonded to two equivalent Li1+, one Ti4+, and three Cu+2.33+ atoms to form distorted OLi2TiCu3 octahedra that share corners with five OLi2TiCu3 octahedra, corners with three equivalent OLi2TiCu2 trigonal bipyramids, edges with eight OLi2TiCu3 octahedra, and edges with two equivalent OLi2TiCu2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–9°. In the third O2- site, O2- is bonded to four Li1+ and two equivalent Ti4+ atoms to form distorted OLi4Ti2 octahedra that share corners with five OLi2TiCu3 octahedra, a cornercorner with one OLi2TiCu2 trigonal bipyramid, edges with ten OLi2TiCu3 octahedra, and edges with two equivalent OLi2TiCu2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–9°. In the fourth O2- site, O2- is bonded to three Li1+, one Ti4+, and two Cu+2.33+ atoms to form distorted OLi3TiCu2 octahedra that share corners with five OLi2TiCu3 octahedra, corners with three equivalent OLi2TiCu2 trigonal bipyramids, edges with nine OLi2TiCu3 octahedra, and an edgeedge with one OLi2TiCu2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 0–13°. In the fifth O2- site, O2- is bonded to four Li1+, one Ti4+, and one Cu+2.33+ atom to form distorted OLi4TiCu octahedra that share corners with four OLi2TiCu3 octahedra, corners with two equivalent OLi2TiCu2 trigonal bipyramids, edges with ten OLi2TiCu3 octahedra, and edges with two equivalent OLi2TiCu2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–13°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2TiCuO4 by Materials Project

Li2TiCuO4 is Caswellsilverite-derived structured and crystallizes in the monoclinic P2/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 LiO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are two shorter (2.16 Å) and four longer (2.23 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with two equivalent CuO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are two shorter (2.07 Å) and four longer (2.12 Å) Li–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There is two shorter (1.93 Å) and four longer (2.02 Å) Ti–O bond length. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CuO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are two shorter (2.03 Å) and four longer (2.14 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Ti4+, and two equivalent Cu2+ atoms to form a mixture of edge and corner-sharing OLi3TiCu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Ti4+, and one Cu2+ atom to form OLi3Ti2Cu octahedra that share corners with six equivalent OLi3Ti2Cu octahedra and edges with twelve OLi3TiCu2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗