Materials Data on Ca2MnNiO6 by Materials Project
Ca2MnNiO6 crystallizes in the monoclinic C2 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 2.36–2.78 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 2.35–2.71 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 2.31–2.93 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a faceface with one NiO6 octahedra and a faceface with one NiO6 pentagonal pyramid. There are a spread of Mn–O bond distances ranging from 1.87–1.95 Å. There are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share faces with two equivalent MnO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.88–1.96 Å. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form distorted NiO6 pentagonal pyramids that share faces with two equivalent MnO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.02–2.14 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ca2+, one Mn4+, and one Ni4+ atom to form a mixture of distorted corner and face-sharing OCa3MnNi square pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Mn4+, and one Ni4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn4+, and one Ni4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+, one Mn4+, and one Ni4+ atom. In the fifth O2- site, O2- is bonded to three Ca2+, one Mn4+, and one Ni4+ atom to form a mixture of distorted edge, corner, and face-sharing OCa3MnNi square pyramids. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+, one Mn4+, and one Ni4+ atom.