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DOE OSTI2020

Materials Data on La3Ni2O7 by Materials Project

La3Ni2O7 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.78 Å. In the second La3+ site, La3+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of La–O bond distances ranging from 2.38–3.00 Å. Ni+2.50+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–23°. There are a spread of Ni–O bond distances ranging from 1.97–2.21 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ and two equivalent Ni+2.50+ atoms to form distorted OLa4Ni2 octahedra that share corners with two equivalent OLa4Ni2 octahedra, corners with four equivalent OLa4Ni square pyramids, an edgeedge with one OLa4Ni2 octahedra, faces with two equivalent OLa4Ni2 octahedra, and faces with two equivalent OLa4Ni square pyramids. The corner-sharing octahedral tilt angles are 65°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four La3+ and two equivalent Ni+2.50+ atoms. In the third O2- site, O2- is bonded to four equivalent La3+ and one Ni+2.50+ atom to form distorted OLa4Ni square pyramids that share corners with four equivalent OLa4Ni2 octahedra, corners with four equivalent OLa4Ni square pyramids, edges with four equivalent OLa4Ni square pyramids, and faces with two equivalent OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 38–55°. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Ni+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Ni2O5 by Materials Project

La2Ni2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.72 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.90 Å) Ni–O bond length. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Ni–O bond distances ranging from 1.95–2.19 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent La3+ and two equivalent Ni2+ atoms to form distorted corner-sharing OLa2Ni2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two Ni2+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaNiO3 by Materials Project

LaNiO3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. La3+ is bonded in a 3-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.42 Å) and six longer (2.74 Å) La–O bond lengths. Ni3+ is bonded to six equivalent O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 21°. All Ni–O bond lengths are 1.97 Å. O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Ni3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La12Ni6O25 by Materials Project

La12Ni6O25 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.99 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.85 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.65 Å. In the fourth La3+ site, La3+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.30–3.02 Å. In the fifth La3+ site, La3+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.99 Å. In the sixth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.82 Å. In the seventh La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.36–3.05 Å. In the eighth La3+ site, La3+ is bonded in a 9-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.79 Å. In the ninth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.62 Å. In the tenth La3+ site, La3+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.30–3.02 Å. In the eleventh La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.37–3.03 Å. In the twelfth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.76 Å. There are six inequivalent Ni+2.33+ sites. In the first Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are a spread of Ni–O bond distances ranging from 1.96–2.24 Å. In the second Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–25°. There are a spread of Ni–O bond distances ranging from 1.96–2.37 Å. In the third Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–28°. There are a spread of Ni–O bond distances ranging from 1.96–2.37 Å. In the fourth Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are a spread of Ni–O bond distances ranging from 1.96–2.24 Å. In the fifth Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–25°. There are a spread of Ni–O bond distances ranging from 1.96–2.37 Å. In the sixth Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–28°. There are a spread of Ni–O bond distances ranging from 1.96–2.37 Å. There are twenty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four La3+ and one Ni+2.33+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Ni+2.33+ atom. In the third O2- site, O2- is bonded to four La3+ and two Ni+2.33+ atoms to form a mixture of distorted edge and corner-sharing OLa4Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Ni+2.33+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four La3+ and one Ni+2.33+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four La3+ and one Ni+2.33+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Ni+2.33+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ni+2.33+ atoms. In the ninth O2- site, O2- is bonded to four La3+ and two Ni+2.33+ atoms to form distorted OLa4Ni2 octahedra that share corners with two equivalent OLa4Ni2 octahedra, corners with two equivalent OLa4 tetrahedra, edges with two equivalent OLa4Ni2 octahedra, and faces with two equivalent OLa4Ni2 octahedra. The corner-sharing octahedral tilt angles are 6°. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four La3+ and one Ni+2.33+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Ni+2.33+ atoms. In the twelfth O2- site, O2- is bonded to four La3+ and two Ni+2.33+ atoms to form a mixture of distorted edge and corner-sharing OLa4Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ni+2.33+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ni+2.33+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to four La3+ and one Ni+2.33+ atom. In the sixteenth O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. The corner-sharing octahedra tilt angles range from 65–70°. In the seventeenth O2- site, O2- is bonded to four La3+ and two Ni+2.33+ atoms to form distorted OLa4Ni2 octahedra that share corners with two equivalent OLa4 tetrahedra and faces with two equivalent OLa4Ni2 octahedra. In the eighteenth O2- site, O2- is bonded to four La3+ and two Ni+2.33+ atoms to form distorted OLa4Ni2 octahedra that share an edgeedge with one OLa4 tetrahedra and faces with two equivalent OLa4Ni2 octahedra. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ni+2.33+ atom. In the twentieth O2- site, O2- is bonded to four La3+ and two Ni+2.33+ atoms to form distorted OLa4Ni2 octahedra that share corners with two equivalent OLa4Ni2 octahedra, corners with two equivalent OLa4 tetrahedra, edges with two equivalent OLa4Ni2 octahedra, and faces with two equivalent OLa4Ni2 octahedra. The corner-sharing octahedral tilt angles are 6°. In the twenty-first O2- site, O2- is bonded to four La3+ and two Ni+2.33+ atoms to form distorted OLa4Ni2 octahedra that share an edgeedge with one OLa4 tetrahedra and faces with four OLa4Ni2 octahedra. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to four La3+ and one Ni+2.33+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ni+2.33+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to four La3+ and two Ni+2.33+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Ni+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2NiO4 by Materials Project

La2NiO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.92 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.91 Å. Ni2+ is bonded to five O2- atoms to form corner-sharing NiO5 square pyramids. There are a spread of Ni–O bond distances ranging from 1.95–2.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to five La3+ and one Ni2+ atom. In the second O2- site, O2- is bonded to four La3+ and one Ni2+ atom to form distorted OLa4Ni trigonal bipyramids that share a cornercorner with one OLa3Ni2 square pyramid, corners with six equivalent OLa4Ni trigonal bipyramids, and edges with three equivalent OLa3Ni2 square pyramids. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five La3+ and one Ni2+ atom. In the fourth O2- site, O2- is bonded to three La3+ and two equivalent Ni2+ atoms to form distorted OLa3Ni2 square pyramids that share corners with four equivalent OLa3Ni2 square pyramids, a cornercorner with one OLa4Ni trigonal bipyramid, and edges with three equivalent OLa4Ni trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaNiO3 by Materials Project

LaNiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight equivalent NiO6 octahedra. All La–O bond lengths are 2.73 Å. Ni3+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–O bond lengths are 1.93 Å. O2- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent Ni3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Ni2O5 by Materials Project

La2Ni2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.92 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent NiO6 octahedra and corners with two equivalent NiO4 tetrahedra. The corner-sharing octahedral tilt angles are 13°. There are four shorter (1.99 Å) and two longer (2.21 Å) Ni–O bond lengths. In the second Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with two equivalent NiO6 octahedra and corners with two equivalent NiO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Ni–O bond distances ranging from 1.95–2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent La3+ and two equivalent Ni2+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two Ni2+ atoms. In the third O2- site, O2- is bonded to two equivalent La3+ and two equivalent Ni2+ atoms to form distorted corner-sharing OLa2Ni2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4Ni3O8 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 La4NiO8 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 La2NiO4 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 La2NiO4 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 La16Ni8O33 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 La3(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 La2NiO4 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 La9Ni5O19 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 La2Ni2O5 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 La9Ni6O19 by Materials Project

La9Ni6O19 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.58–2.66 Å. In the second La3+ site, La3+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.69–2.76 Å. In the third La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.27–3.05 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.83 Å. In the fifth La3+ site, La3+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.28–3.01 Å. There are three inequivalent Ni+1.83+ sites. In the first Ni+1.83+ site, Ni+1.83+ is bonded to five O2- atoms to form NiO5 square pyramids that share corners with two equivalent NiO6 octahedra and corners with two equivalent NiO5 square pyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Ni–O bond distances ranging from 1.91–2.49 Å. In the second Ni+1.83+ site, Ni+1.83+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra and corners with four NiO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ni–O bond distances ranging from 1.97–2.09 Å. In the third Ni+1.83+ site, Ni+1.83+ is bonded to five O2- atoms to form distorted NiO5 square pyramids that share corners with two equivalent NiO6 octahedra and corners with two equivalent NiO5 square pyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Ni–O bond distances ranging from 1.93–2.58 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Ni+1.83+ atom. In the second O2- site, O2- is bonded to four La3+ and two Ni+1.83+ atoms to form a mixture of distorted face, edge, and corner-sharing OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the third O2- site, O2- is bonded to four La3+ and two Ni+1.83+ atoms to form a mixture of distorted face, edge, and corner-sharing OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Ni+1.83+ atoms. In the fifth O2- site, O2- is bonded to four La3+ and two equivalent Ni+1.83+ atoms to form a mixture of distorted face and corner-sharing OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Ni+1.83+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to five La3+ and one Ni+1.83+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La15(NiO4)8 by Materials Project

La15(NiO4)8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eleven inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.94 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.82 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.80 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.85 Å. In the fifth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.87 Å. In the sixth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.81 Å. In the seventh La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.81 Å. In the eighth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.75 Å. In the ninth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.77 Å. In the tenth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.90 Å. In the eleventh La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.78 Å. There are six inequivalent Ni+2.38+ sites. In the first Ni+2.38+ site, Ni+2.38+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Ni–O bond distances ranging from 1.91–2.31 Å. In the second Ni+2.38+ site, Ni+2.38+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Ni–O bond distances ranging from 1.94–2.33 Å. In the third Ni+2.38+ site, Ni+2.38+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Ni–O bond distances ranging from 1.94–2.24 Å. In the fourth Ni+2.38+ site, Ni+2.38+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Ni–O bond distances ranging from 1.92–2.37 Å. In the fifth Ni+2.38+ site, Ni+2.38+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Ni–O bond distances ranging from 1.94–2.26 Å. In the sixth Ni+2.38+ site, Ni+2.38+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Ni–O bond distances ranging from 1.95–2.19 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ and one Ni+2.38+ atom to form distorted OLa4Ni square pyramids that share corners with eight OLa4Ni2 octahedra, corners with seven OLa4Ni square pyramids, edges with two equivalent OLa5Ni octahedra, faces with two equivalent OLa4Ni2 octahedra, and faces with two equivalent OLa3Ni2 square pyramids. The corner-sharing octahedra tilt angles range from 12–56°. In the second O2- site, O2- is bonded to three La3+ and two Ni+2.38+ atoms to form distorted OLa3Ni2 square pyramids that share corners with six OLa4Ni2 octahedra, corners with three OLa3Ni2 square pyramids, an edgeedge with one OLa4Ni2 octahedra, edges with four OLa4Ni square pyramids, faces with two OLa4Ni2 octahedra, and a faceface with one OLa4Ni square pyramid. The corner-sharing octahedra tilt angles range from 6–54°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Ni+2.38+ atom. In the fourth O2- site, O2- is bonded to three La3+ and two Ni+2.38+ atoms to form distorted OLa3Ni2 square pyramids that share corners with three OLa5Ni octahedra, corners with three OLa4Ni square pyramids, an edgeedge with one OLa4Ni2 octahedra, edges with four OLa3Ni2 square pyramids, and faces with two OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 10–50°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Ni+2.38+ atom. In the sixth O2- site, O2- is bonded to four La3+ and one Ni+2.38+ atom to form distorted OLa4Ni square pyramids that share corners with seven OLa4Ni2 octahedra, corners with seven OLa4Ni square pyramids, edges with two equivalent OLa3Ni2 square pyramids, and faces with two equivalent OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 20–55°. In the seventh O2- site, O2- is bonded to five La3+ and one Ni+2.38+ atom to form distorted OLa5Ni octahedra that share corners with eleven OLa4Ni2 octahedra, corners with three OLa3Ni2 square pyramids, edges with two OLa5Ni octahedra, edges with three OLa4Ni square pyramids, and faces with four OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 20–52°. In the eighth O2- site, O2- is bonded to four La3+ and two Ni+2.38+ atoms to form distorted OLa4Ni2 octahedra that share corners with four OLa4Ni2 octahedra, corners with five OLa4Ni square pyramids, edges with two OLa4Ni2 octahedra, faces with five OLa4Ni2 octahedra, and faces with two OLa3Ni2 square pyramids. The corner-sharing octahedra tilt angles range from 1–52°. In the ninth O2- site, O2- is bonded to four La3+ and one Ni+2.38+ atom to form distorted OLa4Ni square pyramids that share corners with nine OLa4Ni2 octahedra, corners with five OLa4Ni square pyramids, edges with three OLa5Ni octahedra, edges with two OLa3Ni2 square pyramids, and faces with two OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. In the tenth O2- site, O2- is bonded to four La3+ and two Ni+2.38+ atoms to form distorted OLa4Ni2 octahedra that share corners with five OLa5Ni octahedra, corners with four OLa4Ni square pyramids, edges with two OLa4Ni2 octahedra, faces with four OLa4Ni2 octahedra, and faces with three OLa4Ni square pyramids. The corner-sharing octahedra tilt angles range from 3–54°. In the eleventh O2- site, O2- is bonded to four La3+ and two Ni+2.38+ atoms to form distorted OLa4Ni2 octahedra that share corners with five OLa5Ni octahedra, corners with two OLa3Ni2 square pyramids, edges with two OLa4Ni2 octahedra, faces with four OLa4Ni2 octahedra, and faces with two OLa3Ni2 square pyramids. The corner-sharing octahedra tilt angles range from 3–52°. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Ni+2.38+ atom. In the thirteenth O2- site, O2- is bonded to five La3+ and one Ni+2.38+ atom to form distorted OLa5Ni octahedra that share corners with eleven OLa4Ni2 octahedra, corners with four OLa4Ni square pyramids, edges with three OLa5Ni octahedra, edges with two equivalent OLa4Ni square pyramids, and faces with four OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 1–54°. In the fourteenth O2- site, O2- is bonded to five La3+ and one Ni+2.38+ atom to form distorted OLa5Ni octahedra that share corners with eleven OLa4Ni2 octahedra, corners with five OLa4Ni square pyramids, edges with three OLa5Ni octahedra, edges with two equivalent OLa4Ni square pyramids, and faces with four OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 1–53°. In the fifteenth O2- site, O2- is bonded to four La3+ and two Ni+2.38+ atoms to form distorted OLa4Ni2 octahedra that share corners with five OLa4Ni2 octahedra, corners with five OLa4Ni square pyramids, an edgeedge with one OLa4Ni2 octahedra, an edgeedge with one OLa3Ni2 square pyramid, and faces with seven OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 1–51°. In the sixteenth O2- site, O2- is bonded to four La3+ and two Ni+2.38+ atoms to form distorted OLa4Ni2 octahedra that share corners with five OLa4Ni2 octahedra, corners with three OLa3Ni2 square pyramids, edges with two OLa4Ni2 octahedra, faces with three OLa4Ni2 octahedra, and faces with two OLa3Ni2 square pyramids. The corner-sharing octahedra tilt angles range from 3–52°. In the seventeenth O2- site, O2- is bonded to four La3+ and two Ni+2.38+ atoms to form distorted OLa4Ni2 octahedra that share corners with three OLa4Ni2 octahedra, corners with five OLa4Ni square pyramids, an edgeedge with one OLa4Ni2 octahedra, an edgeedge with one OLa3Ni2 square pyramid, and faces with five OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 3–52°. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Ni+2.38+ atom. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Ni+2.38+ atom. In the twentieth O2- site, O2- is bonded to four La3+ and one Ni+2.38+ atom to form distorted OLa4Ni square pyramids that share corners with twelve OLa4Ni2 octahedra, corners with four OLa4Ni square pyramids, edges with two equivalent OLa5Ni octahedra, edges with two equivalent OLa3Ni2 square pyramids, and faces with two equivalent OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 22–55°.

36 MATERIALS SCIENCE↗