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DOE OSTI2020

Materials Data on Eu2Mo5O18 by Materials Project

Eu2Mo5O18 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.38–2.56 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.76–1.89 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.78 Å) and two longer (1.81 Å) Mo–O bond length. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.75–1.91 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Eu3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Eu3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Eu3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two Mo6+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Eu3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuMoO3 by Materials Project

EuMoO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Eu3+ is bonded to twelve equivalent O2- atoms to form EuO12 cuboctahedra that share corners with twelve equivalent EuO12 cuboctahedra, faces with six equivalent EuO12 cuboctahedra, and faces with eight equivalent MoO6 octahedra. All Eu–O bond lengths are 2.90 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 EuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–O bond lengths are 2.05 Å. O2- is bonded in a distorted linear geometry to four equivalent Eu3+ and two equivalent Mo3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu6Mo10O39 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 EuMoO5 by Materials Project

EuMoO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Eu is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Eu–O bond distances ranging from 2.31–2.52 Å. Mo is bonded in a distorted tetrahedral geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.41 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Eu and one Mo atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Eu and one Mo atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Eu and one Mo atom. In the fourth O site, O is bonded in a distorted linear geometry to one Eu and one Mo atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Eu and one Mo atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2MoO6 by Materials Project

Eu2O3.MoO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.32–2.57 Å. In the second Eu3+ site, Eu3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.33–2.81 Å. In the third Eu3+ site, Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.29–2.75 Å. Mo6+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.80–2.25 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Eu3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Eu3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Eu3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded to four Eu3+ atoms to form OEu4 tetrahedra that share corners with six OEu4 tetrahedra and edges with four OEu3Mo tetrahedra. In the fifth O2- site, O2- is bonded to three Eu3+ and one Mo6+ atom to form a mixture of distorted edge and corner-sharing OEu3Mo tetrahedra. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Eu3+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2(MoO4)3 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 Eu2Mo2O7 by Materials Project

Eu2Mo2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Eu+2.50+ is bonded to eight O2- atoms to form distorted EuO8 hexagonal bipyramids that share edges with six equivalent EuO8 hexagonal bipyramids and edges with six equivalent MoO6 octahedra. There are two shorter (2.29 Å) and six longer (2.62 Å) Eu–O bond lengths. Mo+4.50+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent MoO6 octahedra and edges with six equivalent EuO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. All Mo–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Eu+2.50+ atoms to form corner-sharing OEu4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Eu+2.50+ and two equivalent Mo+4.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu3MoO7 by Materials Project

Eu3MoO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Eu+2.67+ sites. In the first Eu+2.67+ site, Eu+2.67+ is bonded to seven O2- atoms to form distorted EuO7 pentagonal bipyramids that share corners with two equivalent MoO6 octahedra, corners with three equivalent EuO7 pentagonal bipyramids, edges with two equivalent MoO6 octahedra, and edges with two equivalent EuO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of Eu–O bond distances ranging from 2.28–2.74 Å. In the second Eu+2.67+ site, Eu+2.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.75 Å) Eu–O bond lengths. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four equivalent EuO7 pentagonal bipyramids, and edges with four equivalent EuO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 27°. There is four shorter (1.93 Å) and two longer (1.98 Å) Mo–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Eu+2.67+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded to four Eu+2.67+ atoms to form a mixture of corner and edge-sharing OEu4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Eu+2.67+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu4Mo4O11 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 Eu5(MoO6)2 by Materials Project

Eu5(MoO6)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Eu+2.40+ sites. In the first Eu+2.40+ site, Eu+2.40+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Eu–O bond distances ranging from 2.37–2.60 Å. In the second Eu+2.40+ site, Eu+2.40+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Eu–O bond distances ranging from 2.35–2.60 Å. In the third Eu+2.40+ site, Eu+2.40+ is bonded to six O2- atoms to form EuO6 octahedra that share corners with four equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are four shorter (2.41 Å) and two longer (2.42 Å) Eu–O bond lengths. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent EuO6 octahedra and edges with two equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Mo–O bond distances ranging from 1.91–2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Eu+2.40+ and one Mo6+ atom to form a mixture of distorted edge and corner-sharing OEu3Mo tetrahedra. In the second O2- site, O2- is bonded to four Eu+2.40+ atoms to form OEu4 tetrahedra that share corners with thirteen OEu2Mo2 tetrahedra and edges with four OEu4 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Eu+2.40+ and two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded to two Eu+2.40+ and two equivalent Mo6+ atoms to form distorted OEu2Mo2 tetrahedra that share corners with eight OEu4 tetrahedra and edges with five OEu2Mo2 tetrahedra.

36 MATERIALS SCIENCE↗