Materials Data on Sr2NiO3F by Materials Project

Sr2NiO3F is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm 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 five O2- and four equivalent F1- atoms. There are one shorter (2.52 Å) and four longer (2.60 Å) Sr–O bond lengths. All Sr–F bond lengths are 2.75 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- and one F1- atom. There are four shorter (2.67 Å) and four longer (2.75 Å) Sr–O bond lengths. The Sr–F bond length is 2.48 Å. Ni3+ is bonded to five O2- and one F1- atom to form distorted corner-sharing NiO5F octahedra. The corner-sharing octahedral tilt angles are 17°. There is four shorter (1.94 Å) and one longer (2.02 Å) Ni–O bond length. The Ni–F bond length is 2.52 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Ni3+ atoms. In the second O2- site, O2- is bonded to five Sr2+ and one Ni3+ atom to form a mixture of distorted edge and corner-sharing OSr5Ni octahedra. The corner-sharing octahedral tilt angles are 19°. F1- is bonded in a 6-coordinate geometry to five Sr2+ and one Ni3+ atom.