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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
Sr2NiO3Cl crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.78 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Cl1- atoms. All Sr–O bond lengths are 2.56 Å. There are four shorter (3.01 Å) and one longer (3.47 Å) Sr–Cl bond lengths. Ni3+ is bonded to five O2- atoms to form corner-sharing NiO5 square pyramids. There is one shorter (1.95 Å) and four longer (1.98 Å) Ni–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and two equivalent Ni3+ atoms to form a mixture of distorted edge, corner, and face-sharing OSr4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 17–55°. In the second O2- site, O2- is bonded to five equivalent Sr2+ and one Ni3+ atom to form distorted OSr5Ni octahedra that share corners with sixteen OSr4Ni2 octahedra, edges with eight equivalent OSr5Ni octahedra, and faces with four equivalent OSr4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 13–55°. Cl1- is bonded in a 4-coordinate geometry to five equivalent Sr2+ atoms.
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