Materials Data on YCoO3 by Materials Project

Abstract

YCoO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three equivalent CoO5 trigonal bipyramids, edges with six YO7 pentagonal bipyramids, and edges with three equivalent CoO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.27–2.38 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three equivalent CoO5 trigonal bipyramids, edges with six equivalent YO7 pentagonal bipyramids, and edges with three equivalent CoO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.28–2.35 Å. Co3+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with three YO7 pentagonal bipyramids, corners with six equivalent CoO5 trigonal bipyramids, and edges with three YO7 pentagonal bipyramids. There are a spread of Co–O bond distances ranging from 1.83–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three equivalent Co3+ atoms to form OYCo3 trigonal pyramids that share corners with six equivalent OY3Co tetrahedra, corners with six OYCo3 trigonal pyramids, and edges with three equivalent OY3Co tetrahedra. In the second O2- site, O2- is bonded to one Y3+ and three equivalent Co3+ atoms to form OYCo3 trigonal pyramids that share corners with six equivalent OY3Co tetrahedra, corners with six equivalent OYCo3 trigonal pyramids, and edges with three equivalent OY3Co tetrahedra. In the third O2- site, O2- is bonded to three Y3+ and one Co3+ atom to form distorted OY3Co tetrahedra that share corners with ten OY3Co tetrahedra, corners with four equivalent OYCo3 trigonal pyramids, edges with three equivalent OY3Co tetrahedra, and an edgeedge with one OYCo3 trigonal pyramid. In the fourth O2- site, O2- is bonded to three Y3+ and one Co3+ atom to form OY3Co tetrahedra that share corners with ten OY3Co tetrahedra, corners with two equivalent OYCo3 trigonal pyramids, edges with three equivalent OY3Co tetrahedra, and edges with two equivalent OYCo3 trigonal pyramids.