Materials Data on SrLa3Mn3CrO12 by Materials Project

SrLa3CrMn3O12 is Orthorhombic Perovskite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, a faceface with one CrO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.53–3.07 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.76 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.83 Å. In the third La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.83 Å. Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MnO6 octahedra and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 22–23°. There are three shorter (2.01 Å) and three longer (2.02 Å) Cr–O bond lengths. There are three inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent CrO6 octahedra, corners with three equivalent MnO6 octahedra, and faces with three equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 16–23°. There is three shorter (1.94 Å) and three longer (2.00 Å) Mn–O bond length. In the second Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent CrO6 octahedra, corners with three equivalent MnO6 octahedra, and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 20–22°. There is three shorter (1.95 Å) and three longer (1.99 Å) Mn–O bond length. In the third Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with three equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 16–20°. There are three shorter (2.03 Å) and three longer (2.06 Å) Mn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two La3+, and two Mn+2.33+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Cr6+, and one Mn+2.33+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Cr6+, and one Mn+2.33+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+2.33+ atoms.