DOE OSTI2020
Ca3CuMnO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six 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 2.30–2.75 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 2.36–2.64 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 2.36–2.65 Å. In the fourth 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 2.36–2.63 Å. In the fifth 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 2.36–2.65 Å. In the sixth 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 2.30–2.74 Å. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.89–1.98 Å. In the second Mn4+ site, Mn4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.89–1.98 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.70 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.71 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ca2+, one Mn4+, and one Cu2+ atom to form a mixture of distorted face, edge, and corner-sharing OCa4MnCu octahedra. The corner-sharing octahedral tilt angles are 55°. In the second O2- site, O2- is bonded to four Ca2+, one Mn4+, and one Cu2+ atom to form a mixture of distorted face, edge, and corner-sharing OCa4MnCu octahedra. The corner-sharing octahedral tilt angles are 55°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Mn4+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Mn4+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Mn4+, and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Mn4+, and one Cu2+ atom. In the seventh O2- site, O2- is bonded to four Ca2+, one Mn4+, and one Cu2+ atom to form a mixture of distorted face and edge-sharing OCa4MnCu octahedra. In the eighth O2- site, O2- is bonded to four Ca2+, one Mn4+, and one Cu2+ atom to form a mixture of distorted face and edge-sharing OCa4MnCu octahedra. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Mn4+, and one Cu2+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Mn4+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Mn4+, and one Cu2+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Mn4+, and one Cu2+ atom.