Materials Data on YCuO3 by Materials Project

Abstract

YCuO3 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 in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.29–2.44 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 CuO5 trigonal bipyramids and edges with three equivalent CuO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.30–2.34 Å. Cu3+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share a cornercorner with one YO7 pentagonal bipyramid, corners with six equivalent CuO5 trigonal bipyramids, and an edgeedge with one YO7 pentagonal bipyramid. There is two shorter (1.83 Å) and three longer (2.10 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three equivalent Cu3+ atoms to form OYCu3 trigonal pyramids that share corners with six equivalent OY3Cu tetrahedra, corners with six OYCu3 trigonal pyramids, and edges with three equivalent OY3Cu tetrahedra. In the second O2- site, O2- is bonded to one Y3+ and three equivalent Cu3+ atoms to form OYCu3 trigonal pyramids that share corners with six equivalent OY3Cu tetrahedra, corners with six equivalent OYCu3 trigonal pyramids, and edges with three equivalent OY3Cu tetrahedra. In the third O2- site, O2- is bonded to three Y3+ and one Cu3+ atom to form distorted OY3Cu tetrahedra that share corners with ten OY3Cu tetrahedra, corners with four equivalent OYCu3 trigonal pyramids, edges with three equivalent OY3Cu tetrahedra, and an edgeedge with one OYCu3 trigonal pyramid. In the fourth O2- site, O2- is bonded to three Y3+ and one Cu3+ atom to form OY3Cu tetrahedra that share corners with ten OY3Cu tetrahedra, corners with two equivalent OYCu3 trigonal pyramids, edges with three equivalent OY3Cu tetrahedra, and edges with two equivalent OYCu3 trigonal pyramids.