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DOE OSTI2020

Materials Data on YCrO3 by Materials Project

YCrO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.71 Å. Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 35–37°. There are four shorter (2.02 Å) and two longer (2.03 Å) Cr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Y3+ and two equivalent Cr3+ atoms. In the second O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Cr3+ atoms to form distorted corner-sharing OY2Cr2 trigonal pyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on YCrO3 by Materials Project

YCrO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Y3+ is bonded to twelve equivalent O2- atoms to form YO12 cuboctahedra that share corners with twelve equivalent YO12 cuboctahedra, faces with six equivalent YO12 cuboctahedra, and faces with eight equivalent CrO6 octahedra. All Y–O bond lengths are 2.73 Å. Cr3+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent CrO6 octahedra and faces with eight equivalent YO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cr–O bond lengths are 1.93 Å. O2- is bonded in a distorted linear geometry to four equivalent Y3+ and two equivalent Cr3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on YCrO3 by Materials Project

YCrO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y3+ is bonded to six equivalent O2- atoms to form distorted YO6 octahedra that share corners with six equivalent CrO5 trigonal bipyramids and edges with six equivalent YO6 octahedra. All Y–O bond lengths are 2.29 Å. Cr3+ is bonded to five O2- atoms to form CrO5 trigonal bipyramids that share corners with six equivalent YO6 octahedra and corners with six equivalent CrO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There are two shorter (1.97 Å) and three longer (2.03 Å) Cr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Cr3+ atoms. In the second O2- site, O2- is bonded to three equivalent Y3+ and one Cr3+ atom to form a mixture of corner and edge-sharing OY3Cr tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on YCrO3 by Materials Project

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.

36 MATERIALS SCIENCE↗