Materials Data on SrCaMn2O6 by Materials Project

SrCaMn2O6 crystallizes in the tetragonal I-42m 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 and faces with eight equivalent MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–2.94 Å. Ca2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.69 Å) Ca–O bond lengths. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–22°. There is four shorter (1.94 Å) and two longer (1.96 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Ca2+, and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Mn4+ atoms.