Materials Data on YCr3O9 by Materials Project

Abstract

YCr3O9 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Y3+ is bonded to twelve O2- atoms to form a mixture of face and corner-sharing YO12 cuboctahedra. There are eight shorter (2.50 Å) and four longer (2.61 Å) Y–O bond lengths. There are two inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.65–2.13 Å. In the second Cr5+ site, Cr5+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.84 Å) and two longer (1.98 Å) Cr–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Y3+ and two equivalent Cr5+ atoms to form a mixture of distorted edge and corner-sharing OY4Cr2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a linear geometry to two Cr5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Y3+ and two equivalent Cr5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Cr5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Cr5+ atoms.