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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 YCrO4 by Materials Project

YCrO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.34 Å) and four longer (2.45 Å) Y–O bond lengths. Cr5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Cr–O bond lengths are 1.72 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Y3+ and one Cr5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YCr3O9 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YCr2O4 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Cr3O9 by Materials Project

Y2Cr3O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.51 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.69 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.51 Å. In the fourth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.71 Å. In the fifth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.51 Å. In the sixth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.68 Å. In the seventh Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.65 Å. In the eighth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.52 Å. There are twelve inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–34°. There are a spread of Cr–O bond distances ranging from 1.91–2.02 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–35°. There are a spread of Cr–O bond distances ranging from 1.86–2.00 Å. In the third Cr4+ site, Cr4+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–36°. There are a spread of Cr–O bond distances ranging from 1.87–2.03 Å. In the fourth Cr4+ site, Cr4+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–34°. There are a spread of Cr–O bond distances ranging from 1.85–2.01 Å. In the fifth Cr4+ site, Cr4+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–34°. There are a spread of Cr–O bond distances ranging from 1.85–2.02 Å. In the sixth Cr4+ site, Cr4+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–36°. There are a spread of Cr–O bond distances ranging from 1.98–2.01 Å. In the seventh Cr4+ site, Cr4+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–34°. There are a spread of Cr–O bond distances ranging from 1.84–2.03 Å. In the eighth Cr4+ site, Cr4+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–34°. There are a spread of Cr–O bond distances ranging from 1.84–2.01 Å. In the ninth Cr4+ site, Cr4+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–35°. There are a spread of Cr–O bond distances ranging from 1.90–2.01 Å. In the tenth Cr4+ site, Cr4+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–34°. There are a spread of Cr–O bond distances ranging from 1.90–2.01 Å. In the eleventh Cr4+ site, Cr4+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–35°. There are a spread of Cr–O bond distances ranging from 1.83–2.03 Å. In the twelfth Cr4+ site, Cr4+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–35°. There are a spread of Cr–O bond distances ranging from 1.83–2.03 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the third O2- site, O2- is bonded to two Y3+ and two Cr4+ atoms to form a mixture of distorted corner and edge-sharing OY2Cr2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Y3+ and two Cr4+ atoms to form a mixture of distorted corner and edge-sharing OY2Cr2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the seventh O2- site, O2- is bonded to two Y3+ and two Cr4+ atoms to form a mixture of distorted corner and edge-sharing OY2Cr2 trigonal pyramids. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the eleventh O2- site, O2- is bonded to two Y3+ and two Cr4+ atoms to form a mixture of distorted corner and edge-sharing OY2Cr2 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the fourteenth O2- site, O2- is bonded to two Y3+ and two Cr4+ atoms to form a mixture of distorted corner and edge-sharing OY2Cr2 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the sixteenth O2- site, O2- is bonded to two Y3+ and two Cr4+ atoms to form a mixture of distorted corner and edge-sharing OY2Cr2 trigonal pyramids. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the nineteenth O2- site, O2- is bonded to two Y3+ and two Cr4+ atoms to form a mixture of distorted corner and edge-sharing OY2Cr2 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the twenty-fourth O2- site, O2- is bonded to two Y3+ and two Cr4+ atoms to form a mixture of distorted corner and edge-sharing OY2Cr2 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two Cr4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two Cr4+ atoms. In the twenty-seventh O2- site, O2- is bonded to two Y3+ and two Cr4+ atoms to form a mixture of distorted corner and edge-sharing OY2Cr2 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to two Y3+ and two Cr4+ atoms to form a mixture of distorted corner and edge-sharing OY2Cr2 trigonal pyramids. In the twenty-ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two Cr4+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two Cr4+ atoms. In the thirty-first O2- site, O2- is bonded to two Y3+ and two Cr4+ atoms to form a mixture of distorted corner and edge-sharing OY2Cr2 trigonal pyramids. In the thirty-second O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two Cr4+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two Cr4+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two Cr4+ atoms. In the thirty-fifth O2- site, O2- is bonded to two Y3+ and two Cr4+ atoms to form a mixture of distorted corner and edge-sharing OY2Cr2 tetrahedra. In the thirty-sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two Cr4+ 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↗