Materials Data on Sr2Nb(NO)2 by Materials Project

Abstract

Sr2Nb(NO)2 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to four equivalent N+2.50- and five equivalent O2- atoms. All Sr–N bond lengths are 2.80 Å. There are one shorter (2.46 Å) and four longer (2.88 Å) Sr–O bond lengths. Nb5+ is bonded to four equivalent N+2.50- and two equivalent O2- atoms to form corner-sharing NbN4O2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–N bond lengths are 2.03 Å. Both Nb–O bond lengths are 2.11 Å. N+2.50- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Nb5+ atoms. O2- is bonded to five equivalent Sr2+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing OSr5Nb octahedra. The corner-sharing octahedra tilt angles range from 0–7°.