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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Dy3Ga5O12 by Materials Project

Dy3Ga5O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Dy3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.36 Å) and four longer (2.45 Å) Dy–O bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four equivalent O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. All Ga–O bond lengths are 1.87 Å. In the second Ga3+ site, Ga3+ is bonded to six equivalent O2- atoms to form corner-sharing GaO6 octahedra. All Ga–O bond lengths are 2.02 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3GaO6 by Materials Project

Dy3GaO6 crystallizes in the orthorhombic Cmc2_1 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 GaO4 tetrahedra, edges with two equivalent DyO7 pentagonal bipyramids, and an edgeedge with one GaO4 tetrahedra. There are a spread of Dy–O bond distances ranging from 2.28–2.45 Å. In the second Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.21–2.59 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one DyO7 pentagonal bipyramid and an edgeedge with one DyO7 pentagonal bipyramid. There is one shorter (1.86 Å) and three longer (1.89 Å) Ga–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Dy3+ and one Ga3+ atom to form distorted ODy3Ga tetrahedra that share corners with eight equivalent ODy4 tetrahedra, corners with four equivalent ODy3Ga trigonal pyramids, and edges with two equivalent ODy3Ga trigonal pyramids. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Dy3+ and one Ga3+ atom. In the third O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with six ODy3Ga tetrahedra, corners with six equivalent ODy3Ga trigonal pyramids, edges with three equivalent ODy4 tetrahedra, and an edgeedge with one ODy3Ga trigonal pyramid. In the fourth O2- site, O2- is bonded to three Dy3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing ODy3Ga trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyGaO3 by Materials Project

DyGaO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.25–2.69 Å. Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–36°. There are a spread of Ga–O bond distances ranging from 2.00–2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Ga3+ atoms to form distorted corner-sharing ODy2Ga2 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Dy3+ and two equivalent Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyGaO3 by Materials Project

DyGaO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.28–2.50 Å. In the second Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with three equivalent GaO5 trigonal bipyramids and edges with three equivalent GaO5 trigonal bipyramids. There are a spread of Dy–O bond distances ranging from 2.29–2.37 Å. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share a cornercorner with one DyO7 pentagonal bipyramid, corners with six equivalent GaO5 trigonal bipyramids, and an edgeedge with one DyO7 pentagonal bipyramid. There are a spread of Ga–O bond distances ranging from 1.90–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Dy3+ and one Ga3+ atom to form ODy3Ga tetrahedra that share corners with ten ODy3Ga tetrahedra, corners with two equivalent ODyGa3 trigonal pyramids, edges with three equivalent ODy3Ga tetrahedra, and edges with two equivalent ODyGa3 trigonal pyramids. In the second O2- site, O2- is bonded to three Dy3+ and one Ga3+ atom to form distorted ODy3Ga tetrahedra that share corners with ten ODy3Ga tetrahedra, corners with four equivalent ODyGa3 trigonal pyramids, edges with three equivalent ODy3Ga tetrahedra, and an edgeedge with one ODyGa3 trigonal pyramid. In the third O2- site, O2- is bonded to one Dy3+ and three equivalent Ga3+ atoms to form distorted ODyGa3 trigonal pyramids that share corners with six equivalent ODy3Ga tetrahedra, corners with six ODyGa3 trigonal pyramids, and edges with three equivalent ODy3Ga tetrahedra. In the fourth O2- site, O2- is bonded to one Dy3+ and three equivalent Ga3+ atoms to form ODyGa3 trigonal pyramids that share corners with six equivalent ODy3Ga tetrahedra, corners with six equivalent ODyGa3 trigonal pyramids, and edges with three equivalent ODy3Ga tetrahedra.

36 MATERIALS SCIENCE↗