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DOE OSTI2020

Materials Data on Y5(MoO6)2 by Materials Project

Y5Mo2O12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with four equivalent MoO6 octahedra, corners with four equivalent YO7 pentagonal bipyramids, and edges with two equivalent YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are two shorter (2.23 Å) and four longer (2.34 Å) Y–O bond lengths. 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 2.30–2.52 Å. In the third Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with two equivalent YO6 octahedra, an edgeedge with one YO6 octahedra, edges with two equivalent MoO6 octahedra, and edges with two equivalent YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of Y–O bond distances ranging from 2.30–2.47 Å. Mo+4.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent YO6 octahedra, edges with two equivalent MoO6 octahedra, and edges with two equivalent YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Mo–O bond distances ranging from 1.95–2.14 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Y3+ and two equivalent Mo+4.50+ atoms to form distorted OY2Mo2 trigonal pyramids that share corners with eight OY4 tetrahedra, edges with four equivalent OY3Mo tetrahedra, and an edgeedge with one OY2Mo2 trigonal pyramid. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two equivalent Mo+4.50+ atoms. In the third O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with ten OY4 tetrahedra, corners with three equivalent OY2Mo2 trigonal pyramids, and edges with four OY4 tetrahedra. In the fourth O2- site, O2- is bonded to three Y3+ and one Mo+4.50+ atom to form distorted OY3Mo tetrahedra that share corners with ten OY4 tetrahedra, a cornercorner with one OY2Mo2 trigonal pyramid, edges with three OY4 tetrahedra, and edges with two equivalent OY2Mo2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMo3O8 by Materials Project

YMo3O8 is Hydrophilite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with twelve MoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Y–O bond distances ranging from 2.31–2.36 Å. There are three inequivalent Mo+4.33+ sites. In the first Mo+4.33+ site, Mo+4.33+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four equivalent YO6 octahedra and edges with four MoO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are four shorter (2.06 Å) and two longer (2.11 Å) Mo–O bond lengths. In the second Mo+4.33+ site, Mo+4.33+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four equivalent YO6 octahedra and edges with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mo–O bond distances ranging from 1.99–2.04 Å. In the third Mo+4.33+ site, Mo+4.33+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four equivalent YO6 octahedra and edges with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Mo–O bond distances ranging from 2.04–2.12 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two Mo+4.33+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+4.33+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two Mo+4.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two Mo+4.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMoO3 by Materials Project

YMoO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.90 Å. Mo3+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Mo–O bond distances ranging from 2.15–2.18 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Y3+ and two equivalent Mo3+ atoms. In the second O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Mo3+ atoms to form distorted corner-sharing OY2Mo2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMoO3 by Materials Project

YMoO3 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 MoO6 octahedra. All Y–O bond lengths are 2.89 Å. Mo3+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent YO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–O bond lengths are 2.04 Å. O2- is bonded in a distorted linear geometry to four equivalent Y3+ and two equivalent Mo3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMoO3 by Materials Project

YMoO3 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 MoO5 trigonal bipyramids and edges with six equivalent YO6 octahedra. All Y–O bond lengths are 2.33 Å. Mo3+ is bonded to five O2- atoms to form MoO5 trigonal bipyramids that share corners with six equivalent YO6 octahedra and corners with six equivalent MoO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 64°. There are three shorter (2.10 Å) and two longer (2.14 Å) Mo–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 Mo3+ atoms. In the second O2- site, O2- is bonded to three equivalent Y3+ and one Mo3+ atom to form a mixture of corner and edge-sharing OY3Mo tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMoO3 by Materials Project

YMoO3 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 2.33–2.56 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 MoO5 trigonal bipyramids and edges with three equivalent MoO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.30–2.43 Å. Mo3+ is bonded to five O2- atoms to form MoO5 trigonal bipyramids that share a cornercorner with one YO7 pentagonal bipyramid, corners with six equivalent MoO5 trigonal bipyramids, and an edgeedge with one YO7 pentagonal bipyramid. There are a spread of Mo–O bond distances ranging from 2.12–2.14 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three equivalent Mo3+ atoms to form distorted OYMo3 trigonal pyramids that share corners with nine OYMo3 tetrahedra, corners with three equivalent OYMo3 trigonal pyramids, and edges with three equivalent OY3Mo tetrahedra. In the second O2- site, O2- is bonded to one Y3+ and three equivalent Mo3+ atoms to form OYMo3 tetrahedra that share corners with six equivalent OY3Mo tetrahedra, corners with six equivalent OYMo3 trigonal pyramids, and edges with three equivalent OY3Mo tetrahedra. In the third O2- site, O2- is bonded to three Y3+ and one Mo3+ atom to form OY3Mo tetrahedra that share corners with ten OY3Mo tetrahedra, corners with four equivalent OYMo3 trigonal pyramids, and edges with four OYMo3 tetrahedra. In the fourth O2- site, O2- is bonded to three Y3+ and one Mo3+ atom to form OY3Mo tetrahedra that share corners with twelve OYMo3 tetrahedra, edges with three equivalent OY3Mo tetrahedra, and edges with two equivalent OYMo3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4Mo4O11 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↗