Materials Data on Sr2FeMoNO5 by Materials Project

Abstract

Sr2FeMoO5N crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Sr2+ is bonded to two equivalent N3- and ten O2- atoms to form distorted SrN2O10 cuboctahedra that share corners with twelve equivalent SrN2O10 cuboctahedra, faces with six equivalent SrN2O10 cuboctahedra, faces with four equivalent MoNO5 octahedra, and faces with four equivalent FeNO5 octahedra. There are one shorter (2.80 Å) and one longer (2.84 Å) Sr–N bond lengths. There are a spread of Sr–O bond distances ranging from 2.64–3.10 Å. Mo6+ is bonded to one N3- and five O2- atoms to form distorted MoNO5 octahedra that share corners with six equivalent FeNO5 octahedra and faces with eight equivalent SrN2O10 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–17°. The Mo–N bond length is 1.77 Å. There are four shorter (1.97 Å) and one longer (2.32 Å) Mo–O bond lengths. Fe3+ is bonded to one N3- and five O2- atoms to form distorted FeNO5 octahedra that share corners with six equivalent MoNO5 octahedra and faces with eight equivalent SrN2O10 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–17°. The Fe–N bond length is 2.28 Å. There are a spread of Fe–O bond distances ranging from 1.88–2.04 Å. N3- is bonded in a 1-coordinate geometry to four equivalent Sr2+, one Mo6+, and one Fe3+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Mo6+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+, one Mo6+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+, one Mo6+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Mo6+, and one Fe3+ atom.