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All sourcesNASA NTRSDOE OSTI
NASA NTRS1993

Determination of the structure and bond energies of NiO2 and CuO2

On the basis of extensive ab initio calculations, we estimate the metal-O2 binding energies of NiO2 and CuO2 to be 48 +/- 7 and 18 +/- 4 kcal/mol, respectively. We feel that the experimental estimate of 57 +/- 10 kcal/mol for the binding energy of NiO2 is slightly too large, while we are in complete agreement with the experimental estimate of 15 +10/-5 kcal/mol for CuO2. While the 1A1 ground state of NiO2 definitely has a side-on C(2v) structure, matrix isolation studies suggest that CuO2 has an end-on C(s) structure. Calculations at the coupled-cluster singles plus doubles level with a perturbational estimate of triple excitations, CCSD(T), produce a 2A2 state with C(2v) as a global minimum. However, the entire 2A-double prime ground-state surface is exceedingly flat, precluding a reliable determination of the gas-phase equilibrium structure.

Bauschlicher, Charles W., Jr.↗
DOE OSTI2020

Materials Data on NiO2 by Materials Project

NiO2 is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three NiO2 sheets oriented in the (0, 0, 1) direction. Ni4+ is bonded to six equivalent O2- atoms to form edge-sharing NiO6 octahedra. All Ni–O bond lengths are 1.88 Å. O2- is bonded in a distorted T-shaped geometry to three equivalent Ni4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiO2 by Materials Project

NiO2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NiO2 ribbons oriented in the (1, 0, 0) direction. Ni4+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Ni–O bond lengths are 1.86 Å. O2- is bonded in a distorted water-like geometry to two equivalent Ni4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(NiO2)4 by Materials Project

Ca(NiO2)4 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.36 Å. There are two inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There is four shorter (1.89 Å) and two longer (1.91 Å) Ni–O bond length. In the second Ni+3.50+ site, Ni+3.50+ is bonded to six equivalent O2- atoms to form edge-sharing NiO6 octahedra. All Ni–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Ni+3.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ni+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(NiO2)4 by Materials Project

Sr(NiO2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sr2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.52 Å. There are two inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to six equivalent O2- atoms to form edge-sharing NiO6 octahedra. All Ni–O bond lengths are 2.02 Å. In the second Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There is four shorter (1.89 Å) and two longer (1.91 Å) Ni–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Ni+3.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ni+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(NiO2)4 by Materials Project

Ba(NiO2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.69 Å. There are two inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to six equivalent O2- atoms to form edge-sharing NiO6 octahedra. All Ni–O bond lengths are 2.02 Å. In the second Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There is four shorter (1.89 Å) and two longer (1.91 Å) Ni–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ni+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Ni+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li15(NiO2)14 by Materials Project

Li15(NiO2)14 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are fifteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.80–2.07 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one Ni+2.93+ and four O2- atoms. The Li–Ni bond length is 2.19 Å. There are a spread of Li–O bond distances ranging from 1.79–1.95 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.46 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with five NiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Li–O bond distances ranging from 2.02–2.21 Å. In the fifth 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 5–7°. There are a spread of Li–O bond distances ranging from 2.11–2.17 Å. In the sixth 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 5–7°. There are a spread of Li–O bond distances ranging from 2.08–2.16 Å. In the seventh 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 4–7°. There are a spread of Li–O bond distances ranging from 2.13–2.17 Å. In the eighth 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 4–7°. There are a spread of Li–O bond distances ranging from 2.13–2.17 Å. In the ninth 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 4–7°. There are a spread of Li–O bond distances ranging from 2.13–2.17 Å. In the tenth 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 4–7°. There are a spread of Li–O bond distances ranging from 2.12–2.17 Å. In the eleventh 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 4–7°. There are a spread of Li–O bond distances ranging from 2.12–2.17 Å. In the twelfth 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 5–7°. There are a spread of Li–O bond distances ranging from 2.11–2.16 Å. In the thirteenth 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 5–9°. There are a spread of Li–O bond distances ranging from 2.06–2.18 Å. In the fourteenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.74–2.02 Å. In the fifteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.39 Å. There are fourteen inequivalent Ni+2.93+ sites. In the first Ni+2.93+ site, Ni+2.93+ is bonded to six O2- atoms to form distorted edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.96–2.11 Å. In the second Ni+2.93+ site, Ni+2.93+ is bonded in a 6-coordinate geometry to one Li1+ and six O2- atoms. There are a spread of Ni–O bond distances ranging from 1.96–2.16 Å. In the third Ni+2.93+ site, Ni+2.93+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three LiO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ni–O bond distances ranging from 1.88–2.06 Å. In the fourth Ni+2.93+ site, Ni+2.93+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Ni–O bond distances ranging from 1.87–2.05 Å. In the fifth Ni+2.93+ site, Ni+2.93+ 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 4–7°. There are a spread of Ni–O bond distances ranging from 1.88–2.05 Å. In the sixth Ni+2.93+ site, Ni+2.93+ 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 4–7°. There are a spread of Ni–O bond distances ranging from 1.89–2.05 Å. In the seventh Ni+2.93+ site, Ni+2.93+ 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 4–7°. There is two shorter (1.91 Å) and four longer (2.05 Å) Ni–O bond length. In the eighth Ni+2.93+ site, Ni+2.93+ 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 4–7°. There is two shorter (1.90 Å) and four longer (2.05 Å) Ni–O bond length. In the ninth Ni+2.93+ site, Ni+2.93+ 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 5–7°. There is two shorter (1.91 Å) and four longer (2.05 Å) Ni–O bond length. In the tenth Ni+2.93+ site, Ni+2.93+ 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 5–7°. There is two shorter (1.90 Å) and four longer (2.05 Å) Ni–O bond length. In the eleventh Ni+2.93+ site, Ni+2.93+ 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 4–7°. There are a spread of Ni–O bond distances ranging from 1.90–2.05 Å. In the twelfth Ni+2.93+ site, Ni+2.93+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five 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 1.89–2.05 Å. In the thirteenth Ni+2.93+ site, Ni+2.93+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three LiO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Ni–O bond distances ranging from 1.90–2.05 Å. In the fourteenth Ni+2.93+ site, Ni+2.93+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share a cornercorner with one LiO6 octahedra and edges with six NiO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ni–O bond distances ranging from 1.88–2.10 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Ni+2.93+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Ni+2.93+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+ and three Ni+2.93+ atoms. In the fourth O2- site, O2- is bonded to three Li1+ and three Ni+2.93+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles are 3°. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Ni+2.93+ atoms. In the sixth O2- site, O2- is bonded to three Li1+ and three Ni+2.93+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the seventh O2- site, O2- is bonded to three Li1+ and three Ni+2.93+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eighth O2- site, O2- is bonded to three Li1+ and three Ni+2.93+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the ninth O2- site, O2- is bonded to three Li1+ and three Ni+2.93+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the tenth O2- site, O2- is bonded to three Li1+ and three Ni+2.93+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eleventh O2- site, O2- is bonded to three Li1+ and three Ni+2.93+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the twelfth O2- site, O2- is bonded to three Li1+ and three Ni+2.93+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the thirteenth O2- site, O2- is bonded to three Li1+ and three Ni+2.93+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourteenth O2- site, O2- is bonded to three Li1+ and three Ni+2.93+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifteenth O2- site, O2- is bonded to three Li1+ and three Ni+2.93+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixteenth O2- site, O2- is bonded to three Li1+ and three Ni+2.93+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventeenth O2- site, O2- is bonded to three Li1+ and three Ni+2.93+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighteenth O2- site, O2- is bonded to three Li1+ and three Ni+2.93+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the nineteenth O2- site, O2- is bonded to three Li1+ and three Ni+2.93+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the twentieth O2- site, O2- is bonded to three Li1+ and three Ni+2.93+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corn

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3(NiO2)5 by Materials Project

Li3(NiO2)5 crystallizes in the triclinic P-1 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 a cornercorner with one LiO6 octahedra, corners with five NiO6 octahedra, edges with four LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Li–O bond distances ranging from 2.05–2.22 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 two equivalent NiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Li–O bond distances ranging from 1.94–2.16 Å. There are three inequivalent Ni+3.40+ sites. In the first Ni+3.40+ site, Ni+3.40+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with two equivalent LiO6 octahedra, edges with five LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Ni–O bond distances ranging from 1.86–1.94 Å. In the second Ni+3.40+ site, Ni+3.40+ 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 two equivalent LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Ni–O bond distances ranging from 1.90–2.12 Å. In the third Ni+3.40+ site, Ni+3.40+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with three equivalent LiO6 octahedra, edges with two LiO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Ni–O bond distances ranging from 1.91–2.11 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and four Ni+3.40+ atoms to form a mixture of edge and corner-sharing OLiNi4 square pyramids. In the second O2- site, O2- is bonded to three Li1+ and two equivalent Ni+3.40+ atoms to form a mixture of edge and corner-sharing OLi3Ni2 square pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ni+3.40+ atoms. In the fourth O2- site, O2- is bonded to two Li1+ and three Ni+3.40+ atoms to form OLi2Ni3 square pyramids that share corners with six OLi3Ni2 square pyramids and edges with seven OLiNi4 square pyramids. In the fifth O2- site, O2- is bonded to three Li1+ and two Ni+3.40+ atoms to form a mixture of edge and corner-sharing OLi3Ni2 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4(NiO2)5 by Materials Project

Li4(NiO2)5 crystallizes in the triclinic P-1 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 NiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Li–O bond distances ranging from 2.02–2.21 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 five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Li–O bond distances ranging from 2.07–2.25 Å. There are three inequivalent Ni+3.20+ sites. In the first Ni+3.20+ site, Ni+3.20+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four LiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Ni–O bond distances ranging from 1.88–1.92 Å. In the second Ni+3.20+ site, Ni+3.20+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Ni–O bond distances ranging from 1.88–2.10 Å. In the third Ni+3.20+ site, Ni+3.20+ 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 9–15°. There are a spread of Ni–O bond distances ranging from 2.03–2.11 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and three Ni+3.20+ atoms to form OLi2Ni3 square pyramids that share corners with two OLi3Ni3 octahedra, corners with seven OLi2Ni3 square pyramids, edges with five OLi3Ni3 octahedra, and edges with three OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 4–6°. In the second O2- site, O2- is bonded to three Li1+ and three Ni+3.20+ atoms to form OLi3Ni3 octahedra that share corners with two equivalent OLi3Ni3 octahedra, corners with four OLi2Ni3 square pyramids, edges with five OLi3Ni3 octahedra, and edges with seven OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 6–7°. In the third O2- site, O2- is bonded to two equivalent Li1+ and three Ni+3.20+ atoms to form OLi2Ni3 square pyramids that share corners with three OLi3Ni3 octahedra, corners with six OLi2Ni3 square pyramids, edges with four OLi3Ni3 octahedra, and edges with four OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 4–7°. In the fourth O2- site, O2- is bonded to three Li1+ and three Ni+3.20+ atoms to form OLi3Ni3 octahedra that share corners with three OLi3Ni3 octahedra, corners with three OLi2Ni3 square pyramids, edges with four OLi3Ni3 octahedra, and edges with eight OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 0–7°. In the fifth O2- site, O2- is bonded to two Li1+ and three Ni+3.20+ atoms to form OLi2Ni3 square pyramids that share corners with two equivalent OLi3Ni3 octahedra, corners with seven OLi2Ni3 square pyramids, edges with six OLi3Ni3 octahedra, and edges with two OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 2–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3(NiO2)4 by Materials Project

Li3(NiO2)4 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 corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Li–O bond distances ranging from 1.97–2.10 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Li–O bond distances ranging from 1.99–2.11 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent NiO6 octahedra, edges with four 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 2.05–2.30 Å. There are four inequivalent Ni+3.25+ sites. In the first Ni+3.25+ site, Ni+3.25+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra, edges with four NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Ni–O bond distances ranging from 1.90–2.14 Å. In the second Ni+3.25+ site, Ni+3.25+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with six LiO6 octahedra and edges with six NiO6 octahedra. All Ni–O bond lengths are 1.87 Å. In the third Ni+3.25+ site, Ni+3.25+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra, edges with four NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Ni–O bond distances ranging from 2.06–2.11 Å. In the fourth Ni+3.25+ site, Ni+3.25+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There is four shorter (1.89 Å) and two longer (1.90 Å) Ni–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Ni+3.25+ atoms to form OLi3Ni3 octahedra that share corners with six equivalent OLi3Ni3 octahedra and edges with twelve OLiNi4 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to one Li1+ and four Ni+3.25+ atoms to form OLiNi4 square pyramids that share corners with nine OLiNi4 square pyramids, edges with four equivalent OLi3Ni3 octahedra, and edges with four OLi2Ni3 square pyramids. In the third O2- site, O2- is bonded to two Li1+ and three Ni+3.25+ atoms to form OLi2Ni3 square pyramids that share corners with nine OLiNi4 square pyramids, edges with four equivalent OLi3Ni3 octahedra, and edges with four OLiNi4 square pyramids. In the fourth O2- site, O2- is bonded to three Li1+ and two Ni+3.25+ atoms to form OLi3Ni2 square pyramids that share corners with nine OLiNi4 square pyramids, edges with four equivalent OLi3Ni3 octahedra, and edges with four OLiNi4 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7(NiO2)11 by Materials Project

Li7(NiO2)11 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 corners with six NiO6 octahedra, edges with three LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Li–O bond distances ranging from 2.03–2.24 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 LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–15°. There are four shorter (2.09 Å) and two longer (2.16 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 six NiO6 octahedra, edges with three LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Li–O bond distances ranging from 2.06–2.17 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 three LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Li–O bond distances ranging from 2.06–2.19 Å. There are six inequivalent Ni+3.36+ sites. In the first Ni+3.36+ site, Ni+3.36+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three LiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Ni–O bond distances ranging from 1.87–2.09 Å. In the second Ni+3.36+ site, Ni+3.36+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, edges with three LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Ni–O bond distances ranging from 1.88–2.01 Å. In the third Ni+3.36+ site, Ni+3.36+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three LiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Ni–O bond distances ranging from 1.84–1.93 Å. In the fourth Ni+3.36+ site, Ni+3.36+ 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 9–11°. There are a spread of Ni–O bond distances ranging from 1.86–1.98 Å. In the fifth Ni+3.36+ site, Ni+3.36+ 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 octahedral tilt angles are 12°. There are a spread of Ni–O bond distances ranging from 1.88–2.06 Å. In the sixth Ni+3.36+ site, Ni+3.36+ 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 10–13°. There are a spread of Ni–O bond distances ranging from 1.87–2.07 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and three Ni+3.36+ atoms to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. In the second O2- site, O2- is bonded to two Li1+ and three Ni+3.36+ atoms to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ni+3.36+ atoms. In the fourth O2- site, O2- is bonded to two Li1+ and three Ni+3.36+ atoms to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. In the fifth O2- site, O2- is bonded to two equivalent Li1+ and three Ni+3.36+ atoms to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. In the sixth O2- site, O2- is bonded to two equivalent Li1+ and three Ni+3.36+ atoms to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. In the seventh O2- site, O2- is bonded to two Li1+ and three Ni+3.36+ atoms to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. In the eighth O2- site, O2- is bonded to two Li1+ and three Ni+3.36+ atoms to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. In the ninth O2- site, O2- is bonded to two Li1+ and three Ni+3.36+ atoms to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. In the tenth O2- site, O2- is bonded to two Li1+ and three Ni+3.36+ atoms to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. In the eleventh O2- site, O2- is bonded to two Li1+ and three Ni+3.36+ atoms to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5(NiO2)4 by Materials Project

Li5(NiO2)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten 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, corners with six NiO6 octahedra, and edges with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–64°. There are a spread of Li–O bond distances ranging from 1.85–1.90 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra, corners with six NiO6 octahedra, and edges with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–64°. There are a spread of Li–O bond distances ranging from 1.84–1.90 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.49 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with six NiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.07–2.25 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.24 Å. In the sixth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.20 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.46 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with six NiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.07–2.24 Å. In the ninth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.24 Å. In the tenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.55 Å. There are eight inequivalent Ni+2.75+ sites. In the first Ni+2.75+ site, Ni+2.75+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with six NiO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with three NiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–53°. There are a spread of Ni–O bond distances ranging from 1.97–2.33 Å. In the second Ni+2.75+ site, Ni+2.75+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with six NiO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with three NiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–53°. There are a spread of Ni–O bond distances ranging from 1.96–2.32 Å. In the third Ni+2.75+ site, Ni+2.75+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with five NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Ni–O bond distances ranging from 2.00–2.16 Å. In the fourth Ni+2.75+ site, Ni+2.75+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with five NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Ni–O bond distances ranging from 2.02–2.09 Å. In the fifth Ni+2.75+ site, Ni+2.75+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with five NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Ni–O bond distances ranging from 1.94–2.21 Å. In the sixth Ni+2.75+ site, Ni+2.75+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with five NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Ni–O bond distances ranging from 1.98–2.18 Å. In the seventh Ni+2.75+ site, Ni+2.75+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with five NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Ni–O bond distances ranging from 2.02–2.09 Å. In the eighth Ni+2.75+ site, Ni+2.75+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with five NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Ni–O bond distances ranging from 1.94–2.21 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Ni+2.75+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Ni+2.75+ atoms. In the third O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Ni+2.75+ atoms. In the fourth O2- site, O2- is bonded to three Li1+ and three Ni+2.75+ atoms to form edge-sharing OLi3Ni3 octahedra. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Ni+2.75+ atoms. In the sixth O2- site, O2- is bonded to three Li1+ and three Ni+2.75+ atoms to form edge-sharing OLi3Ni3 octahedra. In the seventh O2- site, O2- is bonded to three Li1+ and three Ni+2.75+ atoms to form distorted edge-sharing OLi3Ni3 pentagonal pyramids. In the eighth O2- site, O2- is bonded to three Li1+ and three Ni+2.75+ atoms to form edge-sharing OLi3Ni3 octahedra. In the ninth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Ni+2.75+ atoms. In the tenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Ni+2.75+ atoms. In the eleventh O2- site, O2- is bonded to three Li1+ and three Ni+2.75+ atoms to form edge-sharing OLi3Ni3 octahedra. In the twelfth O2- site, O2- is bonded to three Li1+ and three Ni+2.75+ atoms to form edge-sharing OLi3Ni3 octahedra. In the thirteenth O2- site, O2- is bonded to three Li1+ and three Ni+2.75+ atoms to form distorted edge-sharing OLi3Ni3 pentagonal pyramids. In the fourteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Ni+2.75+ atoms. In the fifteenth O2- site, O2- is bonded to three Li1+ and three Ni+2.75+ atoms to form edge-sharing OLi3Ni3 octahedra. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Ni+2.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(NiO2)2 by Materials Project

Y(NiO2)2 is Spinel structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share corners with twelve NiO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are one shorter (2.13 Å) and three longer (2.14 Å) Y–O bond lengths. There are two inequivalent Ni+2.50+ sites. In the first Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent YO4 tetrahedra and edges with six NiO6 octahedra. There are four shorter (2.05 Å) and two longer (2.08 Å) Ni–O bond lengths. In the second Ni+2.50+ site, Ni+2.50+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent YO4 tetrahedra and edges with six equivalent NiO6 octahedra. All Ni–O bond lengths are 2.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three Ni+2.50+ atoms to form a mixture of distorted edge and corner-sharing OYNi3 tetrahedra. In the second O2- site, O2- is bonded to one Y3+ and three equivalent Ni+2.50+ atoms to form a mixture of distorted edge and corner-sharing OYNi3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(NiO2)2 by Materials Project

Y(NiO2)2 is Spinel structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share corners with twelve NiO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are one shorter (2.13 Å) and three longer (2.15 Å) Y–O bond lengths. There are two inequivalent Ni+2.50+ sites. In the first Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent YO4 tetrahedra and edges with six NiO6 octahedra. There are four shorter (2.04 Å) and two longer (2.10 Å) Ni–O bond lengths. In the second Ni+2.50+ site, Ni+2.50+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent YO4 tetrahedra and edges with six equivalent NiO6 octahedra. All Ni–O bond lengths are 2.08 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three Ni+2.50+ atoms to form a mixture of distorted edge and corner-sharing OYNi3 tetrahedra. In the second O2- site, O2- is bonded to one Y3+ and three equivalent Ni+2.50+ atoms to form a mixture of distorted edge and corner-sharing OYNi3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiO2 by Materials Project

NiO2 is Rutile-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ni–O bond distances ranging from 1.86–1.89 Å. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ni–O bond distances ranging from 1.85–1.88 Å. In the third Ni4+ site, Ni4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ni–O bond distances ranging from 1.85–1.88 Å. In the fourth Ni4+ site, Ni4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ni–O bond distances ranging from 1.85–1.89 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ni4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ni4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ni4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ni4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ni4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(NiO2)2 by Materials Project

Mg(NiO2)2 is Spinel structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve NiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–66°. There is one shorter (1.97 Å) and three longer (1.98 Å) Mg–O bond length. There are four inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.89–2.14 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.89–2.13 Å. In the third Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.89–2.14 Å. In the fourth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.89–2.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three Ni3+ atoms to form a mixture of distorted edge and corner-sharing OMgNi3 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ni3+ atoms. In the third O2- site, O2- is bonded to one Mg2+ and three Ni3+ atoms to form a mixture of distorted edge and corner-sharing OMgNi3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ni3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(NiO2)4 by Materials Project

Mg(NiO2)4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with six NiO6 octahedra, edges with three NiO6 octahedra, edges with two equivalent MgO5 square pyramids, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–55°. There are a spread of Mg–O bond distances ranging from 2.04–2.16 Å. There are four inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra, edges with four NiO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Ni–O bond distances ranging from 1.88–1.97 Å. In the second Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with four NiO6 octahedra, and a faceface with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Ni–O bond distances ranging from 1.90–2.09 Å. In the third Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra, corners with two equivalent MgO5 square pyramids, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Ni–O bond distances ranging from 1.85–1.93 Å. In the fourth Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with four NiO6 octahedra, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Ni–O bond distances ranging from 1.87–2.05 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ni+3.50+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Ni+3.50+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Ni+3.50+ atoms. In the fourth O2- site, O2- is bonded to one Mg2+ and three Ni+3.50+ atoms to form distorted OMgNi3 trigonal pyramids that share corners with two equivalent OMgNi3 trigonal pyramids, edges with two equivalent OMg2Ni3 square pyramids, and edges with two equivalent OMg2Ni3 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ni+3.50+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Mg2+ and three Ni+3.50+ atoms to form distorted OMg2Ni3 trigonal bipyramids that share corners with two equivalent OMg2Ni3 square pyramids, an edgeedge with one OMg2Ni3 square pyramid, edges with two equivalent OMg2Ni3 trigonal bipyramids, and edges with two equivalent OMgNi3 trigonal pyramids. In the seventh O2- site, O2- is bonded to two equivalent Mg2+ and three Ni+3.50+ atoms to form OMg2Ni3 square pyramids that share corners with two equivalent OMg2Ni3 trigonal bipyramids, edges with two equivalent OMg2Ni3 square pyramids, an edgeedge with one OMg2Ni3 trigonal bipyramid, and edges with two equivalent OMgNi3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ni+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(NiO2)2 by Materials Project

Zn(NiO2)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra, corners with two equivalent ZnO5 square pyramids, edges with four NiO6 octahedra, and edges with three ZnO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Ni–O bond distances ranging from 1.85–2.10 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra, corners with four ZnO5 square pyramids, edges with four NiO6 octahedra, and a faceface with one ZnO5 square pyramid. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Ni–O bond distances ranging from 1.91–2.22 Å. In the third Ni3+ site, Ni3+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with four NiO6 octahedra, corners with four ZnO5 square pyramids, edges with four NiO6 octahedra, and a faceface with one ZnO5 square pyramid. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Ni–O bond distances ranging from 1.92–2.30 Å. In the fourth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra, corners with two equivalent ZnO5 square pyramids, edges with four NiO6 octahedra, and edges with three ZnO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Ni–O bond distances ranging from 1.86–2.09 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 square pyramids that share corners with six NiO6 octahedra, edges with three NiO6 octahedra, edges with two equivalent ZnO5 square pyramids, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–58°. There are a spread of Zn–O bond distances ranging from 2.04–2.14 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 square pyramids that share corners with six NiO6 octahedra, edges with three NiO6 octahedra, edges with two equivalent ZnO5 square pyramids, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–55°. There are a spread of Zn–O bond distances ranging from 2.03–2.12 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ni3+ and one Zn2+ atom to form OZnNi3 trigonal pyramids that share corners with two equivalent OZn2Ni3 square pyramids, corners with two equivalent OZnNi3 trigonal pyramids, and edges with three OZn2Ni3 square pyramids. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Ni3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Ni3+ atoms. In the fourth O2- site, O2- is bonded to three Ni3+ and one Zn2+ atom to form OZnNi3 trigonal pyramids that share corners with two equivalent OZn2Ni3 square pyramids, corners with two equivalent OZnNi3 trigonal pyramids, and edges with three OZn2Ni3 square pyramids. In the fifth O2- site, O2- is bonded to three Ni3+ and two equivalent Zn2+ atoms to form OZn2Ni3 square pyramids that share corners with two equivalent OZnNi3 trigonal pyramids, edges with four OZn2Ni3 square pyramids, and edges with three OZnNi3 trigonal pyramids. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ni3+ and two equivalent Zn2+ atoms. In the seventh O2- site, O2- is bonded to three Ni3+ and two equivalent Zn2+ atoms to form OZn2Ni3 square pyramids that share corners with two equivalent OZnNi3 trigonal pyramids, edges with four OZn2Ni3 square pyramids, and edges with three OZnNi3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ni3+ and two equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗