Materials Data on Ca3LaMn2(IrO6)2 by Materials Project
Ca3LaMn2(IrO6)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.79 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.73 Å. In the third Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.75 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.72 Å. There are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six IrO6 octahedra. The corner-sharing octahedra tilt angles range from 31–34°. There are a spread of Mn–O bond distances ranging from 2.07–2.17 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six IrO6 octahedra. The corner-sharing octahedra tilt angles range from 28–35°. There are a spread of Mn–O bond distances ranging from 2.06–2.15 Å. There are two inequivalent Ir5+ sites. In the first Ir5+ site, Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–34°. There are a spread of Ir–O bond distances ranging from 1.96–2.01 Å. In the second Ir5+ site, Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–35°. There are a spread of Ir–O bond distances ranging from 1.97–2.02 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+, one Mn+2.50+, and one Ir5+ atom to form distorted corner-sharing OCa2MnIr tetrahedra. In the second O2- site, O2- is bonded to two Ca2+, one Mn+2.50+, and one Ir5+ atom to form distorted corner-sharing OCa2MnIr tetrahedra. In the third O2- site, O2- is bonded to one Ca2+, one La3+, one Mn+2.50+, and one Ir5+ atom to form distorted corner-sharing OCaLaMnIr tetrahedra. In the fourth O2- site, O2- is bonded to one Ca2+, one La3+, one Mn+2.50+, and one Ir5+ atom to form distorted corner-sharing OCaLaMnIr tetrahedra. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn+2.50+, and one Ir5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, one Mn+2.50+, and one Ir5+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, one Mn+2.50+, and one Ir5+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, one Mn+2.50+, and one Ir5+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, one Mn+2.50+, and one Ir5+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, one Mn+2.50+, and one Ir5+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn+2.50+, and one Ir5+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, one Mn+2.50+, and one Ir5+ atom.