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DOE OSTI2020

Materials Data on Li13Mg(Ni6O13)2 by Materials Project

Li13Mg(Ni6O13)2 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, an edgeedge with one MgO6 octahedra, edges with five NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Li–O bond distances ranging from 2.08–2.14 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, an edgeedge with one MgO6 octahedra, edges with five NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.10–2.13 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.09–2.13 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, an edgeedge with one MgO6 octahedra, edges with five NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Li–O bond distances ranging from 2.10–2.13 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with five NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.08–2.18 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with five NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 1.98–2.15 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are two shorter (2.00 Å) and four longer (2.14 Å) Li–O bond lengths. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are four shorter (2.02 Å) and two longer (2.11 Å) Mg–O bond lengths. There are six inequivalent Ni+3.08+ sites. In the first Ni+3.08+ site, Ni+3.08+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MgO6 octahedra, edges with five NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Ni–O bond distances ranging from 1.90–2.11 Å. In the second Ni+3.08+ site, Ni+3.08+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Ni–O bond distances ranging from 1.90–2.11 Å. In the third Ni+3.08+ site, Ni+3.08+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MgO6 octahedra, edges with five NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Ni–O bond distances ranging from 1.90–2.11 Å. In the fourth Ni+3.08+ site, Ni+3.08+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MgO6 octahedra, edges with five NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Ni–O bond distances ranging from 1.89–2.11 Å. In the fifth Ni+3.08+ site, Ni+3.08+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Ni–O bond distances ranging from 1.90–2.11 Å. In the sixth Ni+3.08+ site, Ni+3.08+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Ni–O bond distances ranging from 1.89–2.12 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mg2+, and two Ni+3.08+ atoms to form OLi3MgNi2 octahedra that share corners with six OLi3Ni3 octahedra and edges with twelve OLi3MgNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded to three Li1+ and three Ni+3.08+ atoms to form a mixture of corner and edge-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded to three Li1+ and three Ni+3.08+ atoms to form OLi3Ni3 octahedra that share corners with six OLi3Ni3 octahedra and edges with twelve OLi3MgNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O2- site, O2- is bonded to three Li1+ and three Ni+3.08+ atoms to form a mixture of corner and edge-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth O2- site, O2- is bonded to three Li1+, one Mg2+, and two Ni+3.08+ atoms to form OLi3MgNi2 octahedra that share corners with six OLi3Ni3 octahedra and edges with twelve OLi3MgNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the sixth O2- site, O2- is bonded to three Li1+ and three Ni+3.08+ atoms to form OLi3Ni3 octahedra that share corners with six OLi3Ni3 octahedra and edges with twelve OLi3MgNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the seventh O2- site, O2- is bonded to three Li1+, one Mg2+, and two Ni+3.08+ atoms to form OLi3MgNi2 octahedra that share corners with six OLi3MgNi2 octahedra and edges with twelve OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the eighth O2- site, O2- is bonded to three Li1+ and three Ni+3.08+ atoms to form OLi3Ni3 octahedra that share corners with six OLi3Ni3 octahedra and edges with twelve OLi3MgNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the ninth O2- site, O2- is bonded to three Li1+ and three Ni+3.08+ atoms to form OLi3Ni3 octahedra that share corners with six OLi3MgNi2 octahedra and edges with twelve OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the tenth O2- site, O2- is bonded to three Li1+ and three Ni+3.08+ atoms to form OLi3Ni3 octahedra that share corners with six OLi3MgNi2 octahedra and edges with twelve OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the eleventh O2- site, O2- is bonded to three Li1+ and three Ni+3.08+ atoms to form OLi3Ni3 octahedra that share corners with six OLi3Ni3 octahedra and edges with twelve OLi3MgNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the twelfth O2- site, O2- is bonded to three Li1+ and three Ni+3.08+ atoms to form OLi3Ni3 octahedra that share corners with six OLi3Ni3 octahedra and edges with twelve OLi3MgNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the thirteenth O2- site, O2- is bonded to three Li1+ and three Ni+3.08+ atoms to form a mixture of corner and edge-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7MgNi7O16 by Materials Project

Li7MgNi7O16 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four NiO6 octahedra, an edgeedge with one MgO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 1.94–2.21 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with five NiO6 octahedra, an edgeedge with one MgO6 octahedra, edges with five LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Li–O bond distances ranging from 1.95–2.28 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, an edgeedge with one MgO6 octahedra, edges with four NiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Li–O bond distances ranging from 2.12–2.19 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.05–2.12 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, an edgeedge with one MgO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.07–2.16 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six NiO6 octahedra, edges with four NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are a spread of Mg–O bond distances ranging from 1.99–2.08 Å. There are five inequivalent Ni+3.29+ sites. In the first Ni+3.29+ site, Ni+3.29+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with five LiO6 octahedra, an edgeedge with one MgO6 octahedra, edges with five LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Ni–O bond distances ranging from 1.87–2.05 Å. In the second Ni+3.29+ site, Ni+3.29+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with five NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Ni–O bond distances ranging from 1.87–1.90 Å. In the third Ni+3.29+ site, Ni+3.29+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four LiO6 octahedra, edges with five NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Ni–O bond distances ranging from 1.89–2.07 Å. In the fourth Ni+3.29+ site, Ni+3.29+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Ni–O bond distances ranging from 1.92–2.06 Å. In the fifth Ni+3.29+ site, Ni+3.29+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MgO6 octahedra, edges with four LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Ni–O bond distances ranging from 1.84–1.93 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Ni+3.29+ atoms to form OLi3Ni3 octahedra that share corners with four OLi3Ni3 octahedra, corners with two equivalent OLi2MgNi2 square pyramids, edges with seven OLi3Ni3 octahedra, and edges with five OLi2MgNi2 square pyramids. The corner-sharing octahedra tilt angles range from 2–4°. In the second O2- site, O2- is bonded to three Li1+ and three Ni+3.29+ atoms to form OLi3Ni3 octahedra that share corners with three OLi3Ni3 octahedra, corners with three OLi2MgNi2 square pyramids, edges with nine OLi3Ni3 octahedra, and edges with three OLi2MgNi2 square pyramids. The corner-sharing octahedra tilt angles range from 2–3°. In the third O2- site, O2- is bonded to three Li1+ and three Ni+3.29+ atoms to form OLi3Ni3 octahedra that share corners with three OLi3Ni3 octahedra, corners with three OLi2MgNi2 square pyramids, edges with nine OLi3Ni3 octahedra, and edges with three OLi2MgNi2 square pyramids. The corner-sharing octahedra tilt angles range from 2–3°. In the fourth O2- site, O2- is bonded to three Li1+ and three Ni+3.29+ atoms to form OLi3Ni3 octahedra that share corners with five OLi3Ni3 octahedra, a cornercorner with one OLi2MgNi2 square pyramid, edges with nine OLi3Ni3 octahedra, and edges with three OLi2MgNi2 square pyramids. The corner-sharing octahedra tilt angles range from 1–7°. In the fifth O2- site, O2- is bonded to two Li1+, one Mg2+, and three Ni+3.29+ atoms to form OLi2MgNi3 octahedra that share corners with four OLi3Ni3 octahedra, corners with two equivalent OLi2MgNi2 square pyramids, edges with seven OLi3Ni3 octahedra, and edges with five OLi2MgNi2 square pyramids. The corner-sharing octahedra tilt angles range from 3–7°. In the sixth O2- site, O2- is bonded to two Li1+, one Mg2+, and two Ni+3.29+ atoms to form OLi2MgNi2 square pyramids that share corners with three OLi3Ni3 octahedra, corners with six OLi2MgNi2 square pyramids, edges with seven OLi3Ni3 octahedra, and an edgeedge with one OLi2MgNi2 square pyramid. The corner-sharing octahedra tilt angles range from 8–12°. In the seventh O2- site, O2- is bonded to three Li1+ and two Ni+3.29+ atoms to form OLi3Ni2 square pyramids that share corners with three OLi3Ni3 octahedra, corners with six OLi2MgNi2 square pyramids, edges with seven OLi3Ni3 octahedra, and an edgeedge with one OLi2MgNi2 square pyramid. The corner-sharing octahedra tilt angles range from 6–9°. In the eighth O2- site, O2- is bonded to two Li1+, one Mg2+, and two Ni+3.29+ atoms to form OLi2MgNi2 square pyramids that share corners with five OLi3Ni3 octahedra, corners with four OLi2MgNi2 square pyramids, edges with five OLi3Ni3 octahedra, and edges with three OLi2MgNi2 square pyramids. The corner-sharing octahedra tilt angles range from 7–11°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6MgNi7O16 by Materials Project

Li6MgNi7O16 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 LiO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with five NiO6 octahedra, edges with two equivalent MgO6 octahedra, edges with four NiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Li–O bond distances ranging from 2.01–2.27 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with five NiO6 octahedra, an edgeedge with one MgO6 octahedra, edges with four LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. There are a spread of Li–O bond distances ranging from 2.01–2.32 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with three LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Li–O bond distances ranging from 2.02–2.25 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Mg–O bond distances ranging from 2.02–2.06 Å. There are four inequivalent Ni+3.43+ sites. In the first Ni+3.43+ site, Ni+3.43+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, edges with two equivalent MgO6 octahedra, edges with four NiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Ni–O bond distances ranging from 1.89–1.91 Å. In the second Ni+3.43+ site, Ni+3.43+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, an edgeedge with one MgO6 octahedra, edges with four LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Ni–O bond distances ranging from 1.88–2.08 Å. In the third Ni+3.43+ site, Ni+3.43+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–16°. There are a spread of Ni–O bond distances ranging from 1.88–2.10 Å. In the fourth Ni+3.43+ site, Ni+3.43+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. 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 to three Li1+, one Mg2+, and two equivalent Ni+3.43+ atoms to form OLi3MgNi2 octahedra that share corners with two OLi3MgNi2 octahedra, corners with four OLi2MgNi2 square pyramids, edges with six OLi3MgNi2 octahedra, and edges with six OLi2MgNi2 square pyramids. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to three Li1+, one Mg2+, and two Ni+3.43+ atoms to form OLi3MgNi2 octahedra that share corners with two OLi3MgNi2 octahedra, corners with four OLi2MgNi2 square pyramids, edges with five OLi3MgNi2 octahedra, and edges with seven OLi2MgNi2 square pyramids. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded to two Li1+, one Mg2+, and two Ni+3.43+ atoms to form OLi2MgNi2 square pyramids that share corners with two OLi3MgNi2 octahedra, corners with seven OLi2MgNi2 square pyramids, edges with six OLi3MgNi2 octahedra, and edges with two OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 4–5°. In the fourth O2- site, O2- is bonded to two Li1+ and three Ni+3.43+ atoms to form OLi2Ni3 square pyramids that share corners with two OLi3MgNi2 octahedra, corners with seven OLi2MgNi2 square pyramids, edges with four OLi3MgNi2 octahedra, and edges with four OLi2MgNi2 square pyramids. The corner-sharing octahedra tilt angles range from 4–10°. In the fifth O2- site, O2- is bonded to two Li1+ and three Ni+3.43+ atoms to form OLi2Ni3 square pyramids that share corners with two OLi3MgNi2 octahedra, corners with seven OLi2MgNi2 square pyramids, edges with two OLi3MgNi2 octahedra, and edges with six OLi2MgNi2 square pyramids. The corner-sharing octahedra tilt angles range from 6–11°. In the sixth O2- site, O2- is bonded to two equivalent Li1+ and three Ni+3.43+ atoms to form OLi2Ni3 square pyramids that share a cornercorner with one OLi3MgNi2 octahedra, corners with eight OLi2MgNi2 square pyramids, and edges with eight OLi2Ni3 square pyramids. The corner-sharing octahedral tilt angles are 8°. In the seventh O2- site, O2- is bonded to two Li1+ and three Ni+3.43+ atoms to form OLi2Ni3 square pyramids that share a cornercorner with one OLi3MgNi2 octahedra, corners with eight OLi2MgNi2 square pyramids, an edgeedge with one OLi3MgNi2 octahedra, and edges with seven OLi2Ni3 square pyramids. The corner-sharing octahedral tilt angles are 4°. In the eighth O2- site, O2- is bonded to two equivalent Li1+ and three Ni+3.43+ atoms to form a mixture of corner and edge-sharing OLi2Ni3 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7MgNi7O16 by Materials Project

Li7MgNi7O16 crystallizes in the triclinic P-1 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 a cornercorner with one MgO6 octahedra, corners with five NiO6 octahedra, an edgeedge with one MgO6 octahedra, edges with five LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–17°. There are a spread of Li–O bond distances ranging from 2.01–2.26 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four NiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Li–O bond distances ranging from 2.04–2.20 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with two equivalent MgO6 octahedra, edges with four NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Li–O bond distances ranging from 2.01–2.22 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of Li–O bond distances ranging from 2.04–2.16 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are two shorter (2.02 Å) and four longer (2.04 Å) Mg–O bond lengths. There are four inequivalent Ni+3.29+ sites. In the first Ni+3.29+ site, Ni+3.29+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, an edgeedge with one MgO6 octahedra, edges with five LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Ni–O bond distances ranging from 1.84–2.02 Å. In the second Ni+3.29+ site, Ni+3.29+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four LiO6 octahedra, an edgeedge with one MgO6 octahedra, edges with five NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Ni–O bond distances ranging from 1.85–1.89 Å. In the third Ni+3.29+ site, Ni+3.29+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MgO6 octahedra, edges with four NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Ni–O bond distances ranging from 1.91–2.05 Å. In the fourth Ni+3.29+ site, Ni+3.29+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–17°. There are a spread of Ni–O bond distances ranging from 1.87–2.08 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mg2+, and two Ni+3.29+ atoms to form OLi3MgNi2 octahedra that share corners with four OLi3Ni3 octahedra, corners with two equivalent OLi2Ni3 square pyramids, edges with ten OLi3MgNi2 octahedra, and edges with two OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to three Li1+, one Mg2+, and two Ni+3.29+ atoms to form OLi3MgNi2 octahedra that share corners with three OLi3MgNi2 octahedra, corners with three OLi2Ni3 square pyramids, edges with ten OLi3MgNi2 octahedra, and edges with two OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded to three Li1+, one Mg2+, and two Ni+3.29+ atoms to form OLi3MgNi2 octahedra that share corners with five OLi3MgNi2 octahedra, a cornercorner with one OLi2Ni3 square pyramid, edges with nine OLi3MgNi2 octahedra, and edges with three OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 0–4°. In the fourth O2- site, O2- is bonded to three Li1+ and three Ni+3.29+ atoms to form OLi3Ni3 octahedra that share corners with three OLi3MgNi2 octahedra, corners with three OLi2Ni3 square pyramids, edges with ten OLi3MgNi2 octahedra, and edges with two OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the fifth O2- site, O2- is bonded to two Li1+ and three Ni+3.29+ atoms to form OLi2Ni3 square pyramids that share corners with five OLi3MgNi2 octahedra, corners with four OLi2Ni3 square pyramids, edges with five OLi3MgNi2 octahedra, and edges with three OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 0–4°. In the sixth O2- site, O2- is bonded to two Li1+ and three Ni+3.29+ atoms to form OLi2Ni3 square pyramids that share corners with three OLi3MgNi2 octahedra, corners with six OLi2Ni3 square pyramids, edges with six OLi3MgNi2 octahedra, and edges with two OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 2–5°. In the seventh O2- site, O2- is bonded to two Li1+ and three Ni+3.29+ atoms to form OLi2Ni3 square pyramids that share corners with three OLi3MgNi2 octahedra, corners with six OLi2Ni3 square pyramids, edges with six OLi3MgNi2 octahedra, and edges with two OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 1–10°. In the eighth O2- site, O2- is bonded to three Li1+ and three Ni+3.29+ atoms to form OLi3Ni3 octahedra that share corners with four OLi3MgNi2 octahedra, corners with two equivalent OLi2Ni3 square pyramids, edges with four OLi3MgNi2 octahedra, and edges with eight OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 0–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MgNi3O8 by Materials Project

Li3MgNi3O8 crystallizes in the triclinic P1 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 MgO6 octahedra, corners with four equivalent NiO6 octahedra, edges with two equivalent MgO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 1.99–2.26 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with two equivalent MgO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Li–O bond distances ranging from 2.07–2.19 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with two equivalent MgO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.12–2.33 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are four shorter (2.02 Å) and two longer (2.06 Å) Mg–O bond lengths. There are three inequivalent Ni+3.67+ sites. In the first Ni+3.67+ site, Ni+3.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MgO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Ni–O bond distances ranging from 1.88–1.92 Å. In the second Ni+3.67+ site, Ni+3.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with two equivalent MgO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Ni–O bond distances ranging from 1.87–1.91 Å. In the third Ni+3.67+ site, Ni+3.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MgO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Ni–O bond distances ranging from 1.89–2.06 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mg2+, and two Ni+3.67+ atoms to form OLi3MgNi2 octahedra that share corners with two equivalent OLi3MgNi2 octahedra, corners with four equivalent OLi2Ni3 square pyramids, edges with two equivalent OLi3MgNi2 octahedra, and edges with ten OLi2MgNi2 square pyramids. The corner-sharing octahedral tilt angles are 5°. In the second O2- site, O2- is bonded to three Li1+, one Mg2+, and two Ni+3.67+ atoms to form OLi3MgNi2 octahedra that share corners with two equivalent OLi3MgNi2 octahedra, corners with four equivalent OLi2Ni3 square pyramids, edges with two equivalent OLi3MgNi2 octahedra, and edges with ten OLi2MgNi2 square pyramids. The corner-sharing octahedral tilt angles are 5°. In the third O2- site, O2- is bonded to two Li1+, one Mg2+, and two Ni+3.67+ atoms to form OLi2MgNi2 square pyramids that share corners with nine OLi2MgNi2 square pyramids, edges with four OLi3MgNi2 octahedra, and edges with four OLi2MgNi2 square pyramids. In the fourth O2- site, O2- is bonded to two Li1+, one Mg2+, and two Ni+3.67+ atoms to form OLi2MgNi2 square pyramids that share corners with nine OLi2MgNi2 square pyramids, edges with four OLi3MgNi2 octahedra, and edges with four OLi2MgNi2 square pyramids. In the fifth O2- site, O2- is bonded to two Li1+ and three Ni+3.67+ atoms to form OLi2Ni3 square pyramids that share corners with four equivalent OLi3MgNi2 octahedra, corners with five OLi2MgNi2 square pyramids, edges with two equivalent OLi3MgNi2 octahedra, and edges with six OLi2MgNi2 square pyramids. The corner-sharing octahedra tilt angles range from 4–6°. In the sixth O2- site, O2- is bonded to two Li1+ and three Ni+3.67+ atoms to form OLi2Ni3 square pyramids that share corners with four equivalent OLi3MgNi2 octahedra, corners with five OLi2MgNi2 square pyramids, edges with two equivalent OLi3MgNi2 octahedra, and edges with six OLi2MgNi2 square pyramids. The corner-sharing octahedra tilt angles range from 6–7°. In the seventh O2- site, O2- is bonded to two Li1+, one Mg2+, and two Ni+3.67+ atoms to form OLi2MgNi2 square pyramids that share corners with nine OLi2MgNi2 square pyramids, edges with four OLi3MgNi2 octahedra, and edges with four OLi2MgNi2 square pyramids. In the eighth O2- site, O2- is bonded to two Li1+, one Mg2+, and two Ni+3.67+ atoms to form OLi2MgNi2 square pyramids that share corners with nine OLi2MgNi2 square pyramids, edges with four OLi3MgNi2 octahedra, and edges with four OLi2MgNi2 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4MgNi3O8 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 Li2MgNi3O8 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 Li4MgNi3O8 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 Li4MgNi3O8 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 Li3MgNi3O8 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 Li3Mg(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 Li3MgNiO4 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 Li6Mg(Ni6O13)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↗