Materials Data on Ca5Mn2(NiO6)2 by Materials Project

Abstract

Ca5Mn2(NiO6)2 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 2.35–2.78 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 2.33–2.73 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 2.33–2.77 Å. Mn5+ is bonded to six O2- atoms to form MnO6 octahedra that share a faceface with one NiO6 pentagonal pyramid. There are a spread of Mn–O bond distances ranging from 1.89–1.96 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 1.96–2.06 Å. In the second Ni2+ site, Ni2+ 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 2.12–2.17 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ca2+, one Mn5+, and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OCa3MnNi square pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn5+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Mn5+, and one Ni2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn5+, and one Ni2+ atom. In the fifth O2- site, O2- is bonded to three Ca2+, one Mn5+, and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OCa3MnNi trigonal bipyramids. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Mn5+, and one Ni2+ atom.