Materials Data on YCrO3 by Materials Project

Abstract

YCrO3 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 2.27–2.58 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 CrO5 trigonal bipyramids and edges with three equivalent CrO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.30–2.44 Å. Cr3+ is bonded to five O2- atoms to form CrO5 trigonal bipyramids that share a cornercorner with one YO7 pentagonal bipyramid, corners with six equivalent CrO5 trigonal bipyramids, and an edgeedge with one YO7 pentagonal bipyramid. There are a spread of Cr–O bond distances ranging from 1.96–2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three equivalent Cr3+ atoms to form distorted OYCr3 trigonal pyramids that share corners with six equivalent OY3Cr tetrahedra, corners with six OYCr3 trigonal pyramids, and edges with three equivalent OY3Cr tetrahedra. In the second O2- site, O2- is bonded to one Y3+ and three equivalent Cr3+ atoms to form distorted OYCr3 trigonal pyramids that share corners with six equivalent OY3Cr tetrahedra, corners with six equivalent OYCr3 trigonal pyramids, and edges with three equivalent OY3Cr tetrahedra. In the third O2- site, O2- is bonded to three Y3+ and one Cr3+ atom to form distorted OY3Cr tetrahedra that share corners with ten OY3Cr tetrahedra, corners with four equivalent OYCr3 trigonal pyramids, edges with three equivalent OY3Cr tetrahedra, and an edgeedge with one OYCr3 trigonal pyramid. In the fourth O2- site, O2- is bonded to three Y3+ and one Cr3+ atom to form OY3Cr tetrahedra that share corners with ten OY3Cr tetrahedra, corners with two equivalent OYCr3 trigonal pyramids, edges with three equivalent OY3Cr tetrahedra, and edges with two equivalent OYCr3 trigonal pyramids.