Materials Data on SrCaTiMnO6 by Materials Project

SrCaTiMnO6 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.00 Å. Ca2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ca–O bond distances ranging from 2.46–3.02 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–16°. There are a spread of Ti–O bond distances ranging from 1.94–2.00 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–16°. There are a spread of Mn–O bond distances ranging from 1.90–1.95 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Ti4+, and one Mn4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ca2+, one Ti4+, and one Mn4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Ca2+, one Ti4+, and one Mn4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Ca2+, one Ti4+, and one Mn4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Ca2+, one Ti4+, and one Mn4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Ca2+, one Ti4+, and one Mn4+ atom.