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DOE OSTI2020

Materials Data on Li2TiNiO4 by Materials Project

Li2NiTiO4 is alpha Po-derived structured and 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 NiO6 octahedra, edges with two equivalent NiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are two shorter (2.06 Å) and four longer (2.14 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 TiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are two shorter (2.19 Å) and four longer (2.20 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 NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There is two shorter (1.96 Å) and four longer (2.01 Å) Ti–O bond length. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent NiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are four shorter (2.08 Å) and two longer (2.10 Å) Ni–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 Ni2+ atoms to form a mixture of edge and corner-sharing OLi3TiNi2 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 Ni2+ atom to form OLi3Ti2Ni octahedra that share corners with six equivalent OLi3Ti2Ni octahedra and edges with twelve OLi3TiNi2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Ti2Ni5O12 by Materials Project

Li5Ti2Ni5O12 is beta Polonium-derived structured and 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 NiO6 octahedra, edges with two TiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Li–O bond distances ranging from 2.05–2.19 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 NiO6 octahedra, edges with two TiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Li–O bond distances ranging from 2.05–2.19 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four LiO6 octahedra, edges with three equivalent TiO6 octahedra, edges with four LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Li–O bond distances ranging from 2.09–2.15 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 two equivalent NiO6 octahedra, corners with four LiO6 octahedra, edges with five NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There is two shorter (1.95 Å) and four longer (2.00 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There is two shorter (1.97 Å) and four longer (2.00 Å) Ti–O bond length. There are four inequivalent Ni+2.20+ sites. In the first Ni+2.20+ site, Ni+2.20+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four LiO6 octahedra, edges with three equivalent TiO6 octahedra, edges with four LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are four shorter (2.07 Å) and two longer (2.10 Å) Ni–O bond lengths. In the second Ni+2.20+ site, Ni+2.20+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, corners with three NiO6 octahedra, edges with two TiO6 octahedra, edges with three NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Ni–O bond distances ranging from 2.03–2.19 Å. In the third Ni+2.20+ site, Ni+2.20+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four LiO6 octahedra, edges with three equivalent TiO6 octahedra, edges with four LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are four shorter (2.07 Å) and two longer (2.11 Å) Ni–O bond lengths. In the fourth Ni+2.20+ site, Ni+2.20+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four LiO6 octahedra, edges with two equivalent NiO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Ni–O bond distances ranging from 2.02–2.07 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Ti4+, and two Ni+2.20+ atoms to form a mixture of corner and edge-sharing OLi3TiNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to two Li1+, one Ti4+, and three Ni+2.20+ atoms to form a mixture of corner and edge-sharing OLi2TiNi3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded to three Li1+, one Ti4+, and two Ni+2.20+ atoms to form a mixture of corner and edge-sharing OLi3TiNi2 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the fourth O2- site, O2- is bonded to two Li1+, one Ti4+, and three Ni+2.20+ atoms to form a mixture of corner and edge-sharing OLi2TiNi3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fifth O2- site, O2- is bonded to three Li1+, one Ti4+, and two Ni+2.20+ atoms to form a mixture of corner and edge-sharing OLi3TiNi2 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. In the sixth O2- site, O2- is bonded to two Li1+, one Ti4+, and three Ni+2.20+ atoms to form a mixture of corner and edge-sharing OLi2TiNi3 octahedra. The corner-sharing octahedra tilt angles range from 1–8°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2TiNi2O5 by Materials Project

Li2TiNi2O5 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2 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 LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, corners with two equivalent NiO6 octahedra, edges with three TiO6 octahedra, edges with four LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Li–O bond distances ranging from 2.05–2.24 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four NiO6 octahedra, edges with three NiO6 octahedra, edges with four TiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are two shorter (2.07 Å) and four longer (2.11 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, edges with four TiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are four shorter (2.09 Å) and two longer (2.10 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four LiO6 octahedra, an edgeedge with one LiO6 octahedra, edges with three TiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Li–O bond distances ranging from 2.04–2.16 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 two equivalent TiO6 octahedra, corners with four NiO6 octahedra, edges with five NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Ti–O bond distances ranging from 1.95–2.10 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, corners with two equivalent NiO6 octahedra, edges with five NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Ti–O bond distances ranging from 1.93–2.15 Å. There are four inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, corners with two equivalent NiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with five LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Ni–O bond distances ranging from 2.07–2.14 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Ni–O bond distances ranging from 2.05–2.17 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four NiO6 octahedra, edges with three TiO6 octahedra, edges with four NiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Ni–O bond distances ranging from 2.06–2.11 Å. In the fourth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, corners with two equivalent NiO6 octahedra, edges with three TiO6 octahedra, edges with three NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Ni–O bond distances ranging from 2.06–2.22 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two Ti4+, and one Ni2+ atom to form OLi3Ti2Ni octahedra that share corners with six OLiTiNi4 octahedra and edges with twelve OLi3Ti2Ni octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the second O2- site, O2- is bonded to two Li1+, one Ti4+, and three Ni2+ atoms to form a mixture of edge and corner-sharing OLi2TiNi3 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. In the third O2- site, O2- is bonded to three Li1+, one Ti4+, and two Ni2+ atoms to form OLi3TiNi2 octahedra that share corners with six OLiTiNi4 octahedra and edges with twelve OLi3Ti2Ni octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the fourth O2- site, O2- is bonded to three Li1+, one Ti4+, and two Ni2+ atoms to form OLi3TiNi2 octahedra that share corners with six OLi2TiNi3 octahedra and edges with twelve OLi3Ti2Ni octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and four Ni2+ atoms to form OLiTiNi4 octahedra that share corners with six OLiTiNi4 octahedra and edges with twelve OLi3Ti2Ni octahedra. The corner-sharing octahedra tilt angles range from 0–6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2TiNi2O5 by Materials Project

Li2TiNi2O5 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2 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 LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, corners with two equivalent NiO6 octahedra, edges with three TiO6 octahedra, edges with four LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Li–O bond distances ranging from 2.05–2.33 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four NiO6 octahedra, edges with four LiO6 octahedra, edges with four TiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Li–O bond distances ranging from 2.05–2.16 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with three TiO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Li–O bond distances ranging from 2.05–2.19 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with three TiO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Li–O bond distances ranging from 2.04–2.29 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 two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, corners with two equivalent NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Ti–O bond distances ranging from 1.97–2.06 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, corners with two equivalent NiO6 octahedra, edges with five NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Ti–O bond distances ranging from 1.94–2.06 Å. There are four inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, corners with two equivalent NiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Ni–O bond distances ranging from 2.07–2.15 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four NiO6 octahedra, an edgeedge with one NiO6 octahedra, edges with four TiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Ni–O bond distances ranging from 2.06–2.10 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, corners with two equivalent NiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with five LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Ni–O bond distances ranging from 2.08–2.14 Å. In the fourth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four NiO6 octahedra, edges with three TiO6 octahedra, edges with four NiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Ni–O bond distances ranging from 2.06–2.13 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Ti4+, and three Ni2+ atoms to form OLi2TiNi3 octahedra that share corners with six OLi3Ti2Ni octahedra and edges with twelve OLi2TiNi3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to three Li1+, one Ti4+, and two Ni2+ atoms to form a mixture of edge and corner-sharing OLi3TiNi2 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the third O2- site, O2- is bonded to two Li1+, one Ti4+, and three Ni2+ atoms to form a mixture of edge and corner-sharing OLi2TiNi3 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the fourth O2- site, O2- is bonded to two Li1+, one Ti4+, and three Ni2+ atoms to form a mixture of edge and corner-sharing OLi2TiNi3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the fifth O2- site, O2- is bonded to three Li1+, two Ti4+, and one Ni2+ atom to form a mixture of edge and corner-sharing OLi3Ti2Ni octahedra. The corner-sharing octahedra tilt angles range from 1–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTiNiO4 by Materials Project

LiTiNiO4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six equivalent TiO6 octahedra and corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There is two shorter (1.97 Å) and two longer (1.98 Å) Li–O bond length. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four equivalent NiO6 octahedra. There is two shorter (1.91 Å) and four longer (2.01 Å) Ti–O bond length. Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four equivalent TiO6 octahedra. There is two shorter (1.90 Å) and four longer (2.03 Å) Ni–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Ni3+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Ni trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Ni3+ atoms to form a mixture of distorted edge and corner-sharing OLiTiNi2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Ti3NiO8 by Materials Project

Li2NiTi3O8 is Spinel-derived structured and crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent NiO6 octahedra and corners with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are three shorter (2.00 Å) and one longer (2.01 Å) Li–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.03 Å. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent TiO6 octahedra. All Ni–O bond lengths are 2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Ni trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2TiNi3O8 by Materials Project

Li2TiNi3O8 is Spinel-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent TiO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.93–1.96 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent TiO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Li–O bond distances ranging from 1.94–1.98 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.86–2.06 Å. There are three inequivalent Ni+3.33+ sites. In the first Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.89–2.13 Å. In the second Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.88–2.04 Å. In the third Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.87–1.91 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Ni+3.33+ atoms. In the second O2- site, O2- is bonded to one Li1+, one Ti4+, and two Ni+3.33+ atoms to form distorted OLiTiNi2 trigonal pyramids that share a cornercorner with one OLiNi3 tetrahedra, corners with five OLiTiNi2 trigonal pyramids, an edgeedge with one OLiNi3 tetrahedra, and an edgeedge with one OLiTiNi2 trigonal pyramid. In the third O2- site, O2- is bonded to one Li1+ and three Ni+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLiNi3 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Ni+3.33+ atoms. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Ni+3.33+ atoms to form distorted OLiTiNi2 trigonal pyramids that share a cornercorner with one OLiNi3 tetrahedra, corners with five OLiTiNi2 trigonal pyramids, an edgeedge with one OLiNi3 tetrahedra, and an edgeedge with one OLiTiNi2 trigonal pyramid. In the sixth O2- site, O2- is bonded to one Li1+ and three Ni+3.33+ atoms to form distorted OLiNi3 trigonal pyramids that share corners with three equivalent OLiNi3 tetrahedra, corners with five OLiTiNi2 trigonal pyramids, and an edgeedge with one OLiTiNi2 trigonal pyramid. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Ni+3.33+ atoms. In the eighth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Ni+3.33+ atoms to form distorted OLiTiNi2 trigonal pyramids that share corners with two equivalent OLiNi3 tetrahedra, corners with five OLiTiNi2 trigonal pyramids, and an edgeedge with one OLiNi3 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Ti3NiO8 by Materials Project

Li2NiTi3O8 is Spinel-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 six O2- atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, and edges with six TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.14–2.17 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 2.00–2.02 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, and edges with six TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.11–2.16 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, and edges with six TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.12–2.15 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are two shorter (2.00 Å) and two longer (2.01 Å) Li–O bond lengths. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are three shorter (2.00 Å) and one longer (2.01 Å) Li–O bond lengths. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, and edges with six TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.11–2.15 Å. There are twelve inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.07 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.87–2.10 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.09 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.07 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.87–2.10 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.09 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.08 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.10 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.10 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.08 Å. In the eleventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.87–2.11 Å. In the twelfth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.09 Å. There are four inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Ni–O bond distances ranging from 1.97–2.01 Å. In the second Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Ni–O bond distances ranging from 1.98–2.00 Å. In the third Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Ni–O bond distances ranging from 1.98–2.01 Å. In the fourth Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There is three shorter (1.98 Å) and one longer (2.01 Å) Ni–O bond length. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with twelve OLiTi2Ni trigonal pyramids and edges with three OLi2Ti2 trigonal pyramids. In the second O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with twelve OLiTi2Ni trigonal pyramids and edges with three OLi2Ti2 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 trigonal pyramids that share corners with twelve OLiTi2Ni trigonal pyramids and edges with three OLi2Ti2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with twelve OLiTi2Ni trigonal pyramids and edges with three OLiTi3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Ni2+ atom to form distorted OLiTi2Ni trigonal pyramids that share corners with twelve OLi2Ti2 trigonal pyramids and edges with three OLiTi2Ni trigonal pyramids. In the sixth O2- site, O2- is bonded to three Ti4+ and one Ni2+ atom to form distorted OTi3Ni trigonal pyramids that share corners with twelve OLi2Ti2 trigonal pyramids and edges with three OLiTi2Ni trigonal pyramids. In the seventh O2- site, O2- is bonded to one Li1+, two Ti4+, and one Ni2+ atom to form distorted OLiTi2Ni trigonal pyramids that share corners with twelve OLi2Ti2 trigonal pyramids and edges with three OTi3Ni trigonal pyramids. In the eighth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Ni2+ atom to form distorted OLiTi2Ni trigonal pyramids that share corners with twelve OLi2Ti2 trigonal pyramids and edges with three OTi3Ni trigonal pyramids. In the ninth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Ni2+ atom to form a mixture of distorted corner and edge-sharing OLiTi2Ni trigonal pyramids. In the tenth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Ni2+ atom to form distorted OLiTi2Ni trigonal pyramids that share corners with twelve OTi3Ni trigonal pyramids and edges with three OLiTi2Ni trigonal pyramids. In the eleventh O2- site, O2- is bonded to three Ti4+ and one Ni2+ atom to form a mixture of distorted corner and edge-sharing OTi3Ni trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Ni2+ atom to form distorted OLiTi2Ni trigonal pyramids that share corners with twelve OLiTi2Ni trigonal pyramids and edges with three OTi3Ni trigonal pyramids. In the thirteenth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with twelve OLiTi2Ni trigonal pyramids and edges with three OLi2Ti2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 trigonal pyramids that share corners with twelve OLiTi2Ni trigonal pyramids and edges with three OLi2Ti2 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with twelve OLiTi2Ni trigonal pyramids and edges with three OLiTi3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with twelve OLiTi2Ni trigonal pyramids and edges with three OLiTi3 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with twelve OLiTi2Ni trigonal pyramids and edges with three OLi2Ti2 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with twelve OTi3Ni trigonal pyramids and edges with three OLi2Ti2 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 trigonal pyramids that share corners with twelve OTi3Ni trigonal pyramids and edges with three OLi2Ti2 trigonal pyramids. In the twentieth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with twelve OLiTi2Ni 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 Ni2+ atom to form a mixture of distorted corner and edge-sharing OLiTi2Ni trigonal pyramids. In the twenty-second O2- site, O2- is bonded to three Ti4+ and one Ni2+ atom to form a mixture of distorted corner and edge-sharing OTi3Ni trigonal pyramids. In the twenty-third O2- site, O2- is bonded to one Li1+,

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Ti3NiO8 by Materials Project

Li2NiTi3O8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are three shorter (2.00 Å) and one longer (2.04 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent NiO4 tetrahedra, and edges with six equivalent TiO6 octahedra. There are three shorter (2.10 Å) and three longer (2.12 Å) Li–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent NiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.04 Å. Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are three shorter (1.96 Å) and one longer (2.09 Å) Ni–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to two Li1+ and two equivalent Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with four OTi3Ni trigonal pyramids and edges with two equivalent OLi2Ti2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Ni2+ atom. In the fourth O2- site, O2- is bonded to three equivalent Ti4+ and one Ni2+ atom to form distorted corner-sharing OTi3Ni trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Ti2NiO6 by Materials Project

Li2Ti2NiO6 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Li1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.01 Å) and two longer (2.09 Å) Li–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share edges with three equivalent TiO6 octahedra and edges with three equivalent NiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.02 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with six equivalent TiO6 octahedra. There are two shorter (2.04 Å) and four longer (2.17 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ti4+, and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OLi2Ti2Ni trigonal bipyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Ni2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ti(NiO2)4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTiNiO4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ti2NiO6 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ti2(NiO4)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li11Ti12(NiO8)4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ti(NiO3)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3TiNi3O8 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3TiNi3O8 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗