Materials Data on Sr2TaNO3 by Materials Project

Abstract

Sr2TaO3N is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to two equivalent N3- and seven O2- atoms. Both Sr–N bond lengths are 2.73 Å. There are a spread of Sr–O bond distances ranging from 2.48–2.88 Å. Ta5+ is bonded to two equivalent N3- and four O2- atoms to form corner-sharing TaN2O4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ta–N bond lengths are 2.04 Å. There are two shorter (2.02 Å) and two longer (2.05 Å) Ta–O bond lengths. N3- is bonded to four equivalent Sr2+ and two equivalent Ta5+ atoms to form a mixture of distorted edge and corner-sharing NSr4Ta2 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent Sr2+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ta5+ atoms.