Materials Data on Sr2NiMoO6 by Materials Project
Sr2NiMoO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent MoO6 octahedra, and faces with four equivalent NiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.06 Å. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent NiO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–19°. There is four shorter (1.94 Å) and two longer (1.95 Å) Mo–O bond length. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–19°. All Ni–O bond lengths are 2.08 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+, one Mo6+, and one Ni2+ atom. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Mo6+, and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OSr4NiMo octahedra. The corner-sharing octahedra tilt angles range from 0–3°.