Materials Data on SrWNO2 by Materials Project

Abstract

SrWO2N is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to four equivalent N3- and eight equivalent O2- atoms to form SrN4O8 cuboctahedra that share corners with twelve equivalent SrN4O8 cuboctahedra, faces with six equivalent SrN4O8 cuboctahedra, and faces with eight equivalent WN2O4 octahedra. All Sr–N bond lengths are 2.91 Å. All Sr–O bond lengths are 2.87 Å. W5+ is bonded to two equivalent N3- and four equivalent O2- atoms to form WN2O4 octahedra that share corners with six equivalent WN2O4 octahedra and faces with eight equivalent SrN4O8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. Both W–N bond lengths are 2.00 Å. All W–O bond lengths are 2.06 Å. N3- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent W5+ atoms. O2- is bonded to four equivalent Sr2+ and two equivalent W5+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.