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DOE OSTI2020

Materials Data on Y2Mn2O7 by Materials Project

Y2Mn2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with six equivalent YO8 hexagonal bipyramids and edges with six equivalent MnO6 octahedra. There are two shorter (2.18 Å) and six longer (2.47 Å) Y–O bond lengths. Mn4+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and edges with six equivalent YO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. All Mn–O bond lengths are 1.95 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Y3+ atoms to form corner-sharing OY4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Mn4+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on YMnO3 by Materials Project

YMnO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y3+ is bonded in a distorted body-centered cubic geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.31 Å. Mn3+ is bonded to five O2- atoms to form corner-sharing MnO5 trigonal bipyramids. There are two shorter (1.90 Å) and three longer (2.10 Å) Mn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Mn3+ atoms. In the second O2- site, O2- is bonded to three equivalent Y3+ and one Mn3+ atom to form a mixture of corner and edge-sharing OY3Mn tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on YMnO3 by Materials Project

YMnO3 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 to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three equivalent MnO5 trigonal bipyramids, edges with six YO7 pentagonal bipyramids, and edges with three equivalent MnO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.30–2.45 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 MnO5 trigonal bipyramids, edges with six equivalent YO7 pentagonal bipyramids, and edges with three equivalent MnO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.31–2.35 Å. Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three YO7 pentagonal bipyramids, corners with six equivalent MnO5 trigonal bipyramids, and edges with three YO7 pentagonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.91–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three equivalent Mn3+ atoms to form OYMn3 trigonal pyramids that share corners with six equivalent OY3Mn tetrahedra, corners with six OYMn3 trigonal pyramids, and edges with three equivalent OY3Mn tetrahedra. In the second O2- site, O2- is bonded to one Y3+ and three equivalent Mn3+ atoms to form OYMn3 trigonal pyramids that share corners with six equivalent OY3Mn tetrahedra, corners with six equivalent OYMn3 trigonal pyramids, and edges with three equivalent OY3Mn tetrahedra. In the third O2- site, O2- is bonded to three Y3+ and one Mn3+ atom to form distorted OY3Mn tetrahedra that share corners with ten OY3Mn tetrahedra, corners with four equivalent OYMn3 trigonal pyramids, edges with three equivalent OY3Mn tetrahedra, and an edgeedge with one OYMn3 trigonal pyramid. In the fourth O2- site, O2- is bonded to three Y3+ and one Mn3+ atom to form OY3Mn tetrahedra that share corners with ten OY3Mn tetrahedra, corners with two equivalent OYMn3 trigonal pyramids, edges with three equivalent OY3Mn tetrahedra, and edges with two equivalent OYMn3 trigonal pyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on YMnO3 by Materials Project

YMnO3 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 MnO6 octahedra. All Y–O bond lengths are 2.74 Å. Mn3+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with eight equivalent YO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–O bond lengths are 1.94 Å. O2- is bonded in a distorted linear geometry to four equivalent Y3+ and two equivalent Mn3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on YMn2O4 by Materials Project

YMn2O4 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 MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are one shorter (2.10 Å) and three longer (2.19 Å) Y–O bond lengths. There are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent YO4 tetrahedra and edges with six MnO6 octahedra. There are four shorter (2.08 Å) and two longer (2.24 Å) Mn–O bond lengths. In the second Mn+2.50+ site, Mn+2.50+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent YO4 tetrahedra and edges with six equivalent MnO6 octahedra. All Mn–O bond lengths are 2.21 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three Mn+2.50+ atoms to form a mixture of distorted edge and corner-sharing OYMn3 tetrahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Y3+ and three equivalent Mn+2.50+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Y2Mn3O9 by Materials Project

Y2Mn3O9 crystallizes in the hexagonal P6_3 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 2.26–2.57 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 MnO5 trigonal bipyramids and edges with three equivalent MnO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.27–2.42 Å. Mn4+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one YO7 pentagonal bipyramid, corners with six equivalent MnO5 trigonal bipyramids, and an edgeedge with one YO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.85–2.05 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three equivalent Mn4+ atoms to form distorted corner-sharing OYMn3 trigonal pyramids. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Mn4+ atoms. In the third O2- site, O2- is bonded to one Y3+ and three equivalent Mn4+ atoms to form distorted corner-sharing OYMn3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Y3+ and one Mn4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Y3+ and one Mn4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Y2Mn3O9 by Materials Project

Y2Mn3O9 crystallizes in the orthorhombic Cmc2_1 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 2.25–2.49 Å. In the second 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 2.21–2.56 Å. There are three inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Mn–O bond distances ranging from 1.88–2.26 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Mn–O bond distances ranging from 1.83–2.32 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Mn–O bond distances ranging from 1.87–2.49 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted square co-planar geometry to four Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted square co-planar geometry to four Mn4+ atoms. In the third O2- site, O2- is bonded in a distorted square co-planar geometry to four Mn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Mn4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Y3+ and one Mn4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Mn4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Mn4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Mn4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Mn4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on YMn2O4 by Materials Project

YMn2O4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.37 Å) and four longer (2.45 Å) Y–O bond lengths. Mn+2.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There is two shorter (1.93 Å) and two longer (1.96 Å) Mn–O bond length. O2- is bonded to two equivalent Y3+ and two equivalent Mn+2.50+ atoms to form a mixture of distorted corner and edge-sharing OY2Mn2 tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on YMn2O5 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on YMn2O4 by Materials Project

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