DOE OSTI2020
Ca3Mn2(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 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.56 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 2.31–2.72 Å. In the third 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 2.32–2.67 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ 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 27–33°. There are a spread of Mn–O bond distances ranging from 1.97–2.08 Å. In the second Mn+4.50+ site, Mn+4.50+ 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 27–33°. There are a spread of Mn–O bond distances ranging from 1.98–2.08 Å. There are two inequivalent Ir+4.50+ sites. In the first Ir+4.50+ site, Ir+4.50+ 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 27–33°. There are a spread of Ir–O bond distances ranging from 1.90–2.00 Å. In the second Ir+4.50+ site, Ir+4.50+ 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 27–33°. There are a spread of Ir–O bond distances ranging from 1.91–2.00 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Mn+4.50+, and one Ir+4.50+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn+4.50+, and one Ir+4.50+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn+4.50+, and one Ir+4.50+ atom. In the fourth O2- site, O2- is bonded to two Ca2+, one Mn+4.50+, and one Ir+4.50+ atom to form a mixture of distorted edge and corner-sharing OCa2MnIr trigonal pyramids. In the fifth O2- site, O2- is bonded to two Ca2+, one Mn+4.50+, and one Ir+4.50+ atom to form a mixture of distorted edge and corner-sharing OCa2MnIr trigonal pyramids. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Mn+4.50+, and one Ir+4.50+ atom. In the seventh O2- site, O2- is bonded to two Ca2+, one Mn+4.50+, and one Ir+4.50+ atom to form distorted corner-sharing OCa2MnIr tetrahedra. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Mn+4.50+, and one Ir+4.50+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Mn+4.50+, and one Ir+4.50+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Mn+4.50+, and one Ir+4.50+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Mn+4.50+, and one Ir+4.50+ atom. In the twelfth O2- site, O2- is bonded to two Ca2+, one Mn+4.50+, and one Ir+4.50+ atom to form a mixture of distorted edge and corner-sharing OCa2MnIr tetrahedra.