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DOE OSTI2020

Materials Data on DyVO4 by Materials Project

DyVO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.32 Å) and four longer (2.45 Å) Dy–O bond lengths. V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.74 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Dy3+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2V2O7 by Materials Project

Dy2V2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Dy3+ is bonded to eight O2- atoms to form distorted DyO8 hexagonal bipyramids that share edges with six equivalent DyO8 hexagonal bipyramids and edges with six equivalent VO6 octahedra. There are two shorter (2.19 Å) and six longer (2.47 Å) Dy–O bond lengths. V4+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and edges with six equivalent DyO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. All V–O bond lengths are 1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two equivalent V4+ atoms. In the second O2- site, O2- is bonded to four equivalent Dy3+ atoms to form corner-sharing ODy4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2V2O7 by Materials Project

Dy2V2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Dy3+ is bonded to six O2- atoms to form distorted edge-sharing DyO6 pentagonal pyramids. There are a spread of Dy–O bond distances ranging from 2.23–2.31 Å. V4+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.81–2.49 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Dy3+ and one V4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two equivalent V4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent V4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyVO3 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 DyVO4 by Materials Project

DyVO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.37 Å) and four longer (2.40 Å) Dy–O bond lengths. V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.76 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Dy3+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2VO5 by Materials Project

Dy2VO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share a cornercorner with one DyO7 hexagonal pyramid, corners with four equivalent VO4 trigonal pyramids, edges with two equivalent DyO7 hexagonal pyramids, edges with three equivalent DyO7 pentagonal bipyramids, and an edgeedge with one VO4 trigonal pyramid. There are a spread of Dy–O bond distances ranging from 2.25–2.42 Å. In the second Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 hexagonal pyramids that share a cornercorner with one DyO7 pentagonal bipyramid, corners with two equivalent VO4 trigonal pyramids, edges with six equivalent DyO7 hexagonal pyramids, edges with two equivalent DyO7 pentagonal bipyramids, and an edgeedge with one VO4 trigonal pyramid. There are a spread of Dy–O bond distances ranging from 2.26–2.54 Å. V4+ is bonded to four O2- atoms to form VO4 trigonal pyramids that share corners with two equivalent DyO7 hexagonal pyramids, corners with four equivalent DyO7 pentagonal bipyramids, an edgeedge with one DyO7 hexagonal pyramid, and an edgeedge with one DyO7 pentagonal bipyramid. There are a spread of V–O bond distances ranging from 1.78–1.87 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with five ODy4 tetrahedra and edges with three ODy3V tetrahedra. In the second O2- site, O2- is bonded to three Dy3+ and one V4+ atom to form a mixture of distorted edge and corner-sharing ODy3V tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Dy3+ and one V4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Dy3+ and one V4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Dy3+ and one V4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyVO2 by Materials Project

DyVO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Dy is bonded to six equivalent O atoms to form edge-sharing DyO6 octahedra. All Dy–O bond lengths are 2.33 Å. V is bonded in a square co-planar geometry to four equivalent O atoms. All V–O bond lengths are 2.20 Å. O is bonded to three equivalent Dy and two equivalent V atoms to form a mixture of distorted edge and corner-sharing ODy3V2 trigonal bipyramids.

36 MATERIALS SCIENCE↗