Materials Data on YCr2O4 by Materials Project

Abstract

YCr2O4 is Spinel structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share corners with twelve CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are one shorter (2.13 Å) and three longer (2.18 Å) Y–O bond lengths. There are two inequivalent Cr+2.50+ sites. In the first Cr+2.50+ site, Cr+2.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent YO4 tetrahedra and edges with six CrO6 octahedra. There are four shorter (2.11 Å) and two longer (2.17 Å) Cr–O bond lengths. In the second Cr+2.50+ site, Cr+2.50+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent YO4 tetrahedra and edges with six equivalent CrO6 octahedra. All Cr–O bond lengths are 2.14 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three Cr+2.50+ atoms to form a mixture of distorted edge and corner-sharing OYCr3 tetrahedra. In the second O2- site, O2- is bonded to one Y3+ and three equivalent Cr+2.50+ atoms to form a mixture of distorted edge and corner-sharing OYCr3 trigonal pyramids.