Materials Data on Y2Co2O7 by Materials Project
Y2Co2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with six YO8 hexagonal bipyramids and edges with six CoO6 octahedra. There are a spread of Y–O bond distances ranging from 2.14–2.46 Å. In the second Y3+ site, Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with six YO8 hexagonal bipyramids and edges with six CoO6 octahedra. There are a spread of Y–O bond distances ranging from 2.15–2.46 Å. In the third Y3+ site, Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with six YO8 hexagonal bipyramids and edges with six CoO6 octahedra. There are a spread of Y–O bond distances ranging from 2.15–2.45 Å. There are three inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra and edges with six YO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There is four shorter (1.91 Å) and two longer (1.93 Å) Co–O bond length. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra and edges with six YO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There is four shorter (1.91 Å) and two longer (1.93 Å) Co–O bond length. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra and edges with six YO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There is four shorter (1.91 Å) and two longer (1.93 Å) Co–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form corner-sharing OY4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Co4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Co4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two equivalent Co4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two Co4+ atoms.