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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
NiO3 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two water molecules and one NiO2 sheet oriented in the (0, 0, 1) direction. In the NiO2 sheet, Ni is bonded in a distorted rectangular see-saw-like geometry to four equivalent O atoms. All Ni–O bond lengths are 1.81 Å. O is bonded in a linear geometry to two equivalent Ni atoms.
The discovery of superconductivity in infinite-layer nickelates has sparked great interest due to their potential analogy with the unconventional cuprate superconductors. However, investigations of this system have been limited by the challenges in materials control and synthesis driven by substantial thermodynamic instability, making it difficult to reach an experimental consensus. Hence, establishing a robust synthetic route to highly crystalline infinite-layer nickelates is of paramount importance. Here, we present and discuss recent progress on the reproducible two-step synthesis of (Nd,Sr)NiO2 via the stabilization of high-quality perovskite nickelates and the subsequent topotactic transition to the infinite-layer phase. In particular, we discuss the important factors, such as cation stoichiometry and epitaxial strain, which significantly impact the crystallinity of both phases, accompanied by careful structural characterization. These results on robust synthesis can help accelerate the experimental investigation of the intrinsic physical properties of these complex strongly correlated materials.