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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Dy3TaO7 by Materials Project

Dy3TaO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted corner-sharing DyO6 octahedra. The corner-sharing octahedra tilt angles range from 68–69°. There are a spread of Dy–O bond distances ranging from 2.26–2.30 Å. In the second Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted corner-sharing DyO6 octahedra. The corner-sharing octahedra tilt angles range from 68–69°. There are a spread of Dy–O bond distances ranging from 2.26–2.31 Å. In the third 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 2.08–2.55 Å. In the fourth 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 2.08–2.54 Å. In the fifth 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 2.09–2.50 Å. In the sixth 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 2.09–2.50 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ta–O bond distances ranging from 2.00–2.50 Å. In the second Ta5+ site, Ta5+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ta–O bond distances ranging from 2.00–2.49 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of corner and edge-sharing ODy4 tetrahedra. In the second O2- site, O2- is bonded to three Dy3+ and one Ta5+ atom to form distorted ODy3Ta tetrahedra that share corners with ten ODy4 tetrahedra and edges with three ODy3Ta tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Dy3+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded to three Dy3+ and one Ta5+ atom to form distorted ODy3Ta tetrahedra that share corners with ten ODy4 tetrahedra and edges with three ODy3Ta tetrahedra. In the fifth O2- site, O2- is bonded to three Dy3+ and one Ta5+ atom to form distorted ODy3Ta tetrahedra that share corners with ten ODy3Ta tetrahedra and edges with three ODy4 tetrahedra. In the sixth O2- site, O2- is bonded to three Dy3+ and one Ta5+ atom to form distorted ODy3Ta tetrahedra that share corners with ten ODy4 tetrahedra and edges with three ODy3Ta tetrahedra. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Dy3+ and two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ta5+ atoms. In the ninth O2- site, O2- is bonded to three Dy3+ and one Ta5+ atom to form distorted ODy3Ta tetrahedra that share corners with ten ODy3Ta tetrahedra and edges with three ODy4 tetrahedra. In the tenth O2- site, O2- is bonded to three Dy3+ and one Ta5+ atom to form distorted ODy3Ta tetrahedra that share corners with ten ODy3Ta tetrahedra and edges with three ODy4 tetrahedra. In the eleventh O2- site, O2- is bonded to three Dy3+ and one Ta5+ atom to form distorted ODy3Ta tetrahedra that share corners with ten ODy4 tetrahedra and edges with three ODy3Ta tetrahedra. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Dy3+ and two Ta5+ atoms. In the thirteenth O2- site, O2- is bonded to three Dy3+ and one Ta5+ atom to form distorted ODy3Ta tetrahedra that share corners with ten ODy3Ta tetrahedra and edges with three ODy4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with ten ODy4 tetrahedra and edges with four ODy3Ta tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3TaO7 by Materials Project

Dy3TaO7 crystallizes in the orthorhombic Cmcm 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 corners with two equivalent TaO6 octahedra, corners with three equivalent DyO7 pentagonal bipyramids, edges with two equivalent TaO6 octahedra, and edges with two equivalent DyO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Dy–O bond distances ranging from 2.22–2.65 Å. In the second Dy3+ site, Dy3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.36 Å) and four longer (2.66 Å) Dy–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent DyO7 pentagonal bipyramids, and edges with four equivalent DyO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There is two shorter (1.97 Å) and four longer (2.00 Å) Ta–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of edge and corner-sharing ODy4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Dy3+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3TaO7 by Materials Project

Dy3TaO7 crystallizes in the orthorhombic C222_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 corners with two equivalent TaO6 octahedra, a cornercorner with one DyO7 pentagonal bipyramid, edges with two equivalent TaO6 octahedra, and edges with three equivalent DyO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Dy–O bond distances ranging from 2.22–2.47 Å. In the second Dy3+ site, Dy3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.33–2.88 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent DyO7 pentagonal bipyramids, and edges with four equivalent DyO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Ta–O bond distances ranging from 1.96–2.03 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of corner and edge-sharing ODy4 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Dy3+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of corner and edge-sharing ODy4 tetrahedra. In the fifth O2- site, O2- is bonded to three Dy3+ and one Ta5+ atom to form a mixture of distorted corner and edge-sharing ODy3Ta tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3TaO7 by Materials Project

Dy3TaO7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.31–2.40 Å. In the second Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with three equivalent DyO7 pentagonal bipyramids, edges with two equivalent TaO6 octahedra, and edges with two equivalent DyO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–45°. There are a spread of Dy–O bond distances ranging from 2.25–2.63 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent DyO7 pentagonal bipyramids, and edges with four equivalent DyO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ta–O bond distances ranging from 1.94–2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Dy3+ and one Ta5+ atom to form distorted ODy3Ta tetrahedra that share corners with four equivalent ODy4 tetrahedra and edges with four ODy3Ta tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Dy3+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Dy3+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of edge and corner-sharing ODy4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3TaO7 by Materials Project

Dy3TaO7 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted corner-sharing DyO6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are two shorter (2.28 Å) and four longer (2.29 Å) Dy–O bond lengths. 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 2.09–2.56 Å. Ta5+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.16 Å) and four longer (2.19 Å) Ta–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with ten ODy4 tetrahedra and edges with four equivalent ODy3Ta tetrahedra. In the second O2- site, O2- is bonded to three Dy3+ and one Ta5+ atom to form a mixture of distorted corner and edge-sharing ODy3Ta tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗