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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Dy9(SbO)5 by Materials Project

Dy9(SbO)5 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a distorted single-bond geometry to five Sb and one O atom. There are one shorter (3.14 Å) and four longer (3.16 Å) Dy–Sb bond lengths. The Dy–O bond length is 2.34 Å. In the second Dy site, Dy is bonded in a distorted single-bond geometry to five Sb and one O atom. There are a spread of Dy–Sb bond distances ranging from 3.09–3.18 Å. The Dy–O bond length is 2.28 Å. In the third Dy site, Dy is bonded in a 4-coordinate geometry to two equivalent Sb and four O atoms. There are one shorter (3.31 Å) and one longer (3.38 Å) Dy–Sb bond lengths. There are a spread of Dy–O bond distances ranging from 2.19–2.45 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 5-coordinate geometry to seven Dy atoms. In the second Sb site, Sb is bonded to five Dy atoms to form SbDy5 square pyramids that share corners with four equivalent ODy4 tetrahedra and a cornercorner with one ODy5 trigonal bipyramid. There are two inequivalent O sites. In the first O site, O is bonded to five Dy atoms to form distorted ODy5 trigonal bipyramids that share a cornercorner with one SbDy5 square pyramid, corners with four equivalent ODy4 tetrahedra, and edges with four equivalent ODy4 tetrahedra. In the second O site, O is bonded to four Dy atoms to form ODy4 tetrahedra that share a cornercorner with one SbDy5 square pyramid, corners with four equivalent ODy4 tetrahedra, a cornercorner with one ODy5 trigonal bipyramid, an edgeedge with one ODy4 tetrahedra, and an edgeedge with one ODy5 trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Sb2O7 by Materials Project

Dy2Sb2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Dy3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.31 Å) and six longer (2.51 Å) Dy–O bond lengths. Sb4+ is bonded to six equivalent O2- atoms to form distorted corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Sb–O bond lengths are 2.13 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Sb4+ atoms to form a mixture of distorted edge and corner-sharing ODy2Sb2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Dy3+ atoms to form a mixture of edge and corner-sharing ODy4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3Sb5O12 by Materials Project

Dy3Sb5O12 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.25 Å) and four longer (2.60 Å) Dy–O bond lengths. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Sb–O bond lengths are 2.03 Å. In the second Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.98 Å) and two longer (2.22 Å) Sb–O bond lengths. 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 Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Dy3+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Sb2O7 by Materials Project

Dy2Sb2O7 crystallizes in the orthorhombic Imma 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 DyO6 octahedra that share corners with six SbO6 octahedra and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 62–69°. There are two shorter (2.23 Å) and four longer (2.38 Å) Dy–O bond lengths. In the second Dy3+ site, Dy3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.38 Å) and four longer (2.60 Å) Dy–O bond lengths. There are two inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent DyO6 octahedra and corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 15–62°. There is two shorter (1.94 Å) and four longer (2.01 Å) Sb–O bond length. In the second Sb4+ site, Sb4+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with two equivalent DyO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent DyO6 octahedra. The corner-sharing octahedra tilt angles range from 60–69°. There are two shorter (2.26 Å) and four longer (2.34 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Sb4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Sb4+ atoms. In the third O2- site, O2- is bonded to three Dy3+ and one Sb4+ atom to form a mixture of edge and corner-sharing ODy3Sb tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Sb2O7 by Materials Project

Dy2Sb2O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are seven inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.34–2.63 Å. In the second 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 2.19–2.39 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 2.21–2.57 Å. In the fourth Dy3+ site, Dy3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.34–2.62 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 2.21–2.56 Å. In the sixth Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.20 Å) and four longer (2.38 Å) Dy–O bond lengths. In the seventh 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 2.21–2.57 Å. There are seven inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to six O2- atoms to form distorted corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Sb–O bond distances ranging from 2.25–2.38 Å. In the second Sb4+ site, Sb4+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.53 Å. In the third Sb4+ site, Sb4+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. In the fourth Sb4+ site, Sb4+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are a spread of Sb–O bond distances ranging from 1.99–2.02 Å. In the fifth Sb4+ site, Sb4+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. In the sixth Sb4+ site, Sb4+ is bonded to six O2- atoms to form distorted corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Sb–O bond distances ranging from 2.25–2.38 Å. In the seventh Sb4+ site, Sb4+ is bonded in a 2-coordinate geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (2.52 Å) Sb–O bond lengths. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded to three Dy3+ and one Sb4+ atom to form ODy3Sb tetrahedra that share corners with six ODy2Sb2 tetrahedra and edges with four ODy3Sb tetrahedra. In the second O2- site, O2- is bonded to two Dy3+ and two Sb4+ atoms to form distorted ODy2Sb2 tetrahedra that share corners with ten ODy2Sb2 tetrahedra and edges with three ODy3Sb tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Sb4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb4+ atoms. In the fifth O2- site, O2- is bonded to three Dy3+ and one Sb4+ atom to form a mixture of corner and edge-sharing ODy3Sb tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Sb4+ atom. In the seventh O2- site, O2- is bonded to three Dy3+ and one Sb4+ atom to form a mixture of corner and edge-sharing ODy3Sb tetrahedra. In the eighth O2- site, O2- is bonded to two Dy3+ and two Sb4+ atoms to form a mixture of distorted corner and edge-sharing ODy2Sb2 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sb4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Sb4+ atom. In the eleventh O2- site, O2- is bonded to two Dy3+ and two Sb4+ atoms to form a mixture of distorted corner and edge-sharing ODy2Sb2 tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Sb4+ atoms. In the thirteenth O2- site, O2- is bonded to three Dy3+ and one Sb4+ atom to form a mixture of corner and edge-sharing ODy3Sb tetrahedra. In the fourteenth O2- site, O2- is bonded to two Dy3+ and two Sb4+ atoms to form distorted ODy2Sb2 tetrahedra that share corners with eight ODy2Sb2 tetrahedra and edges with three ODy3Sb tetrahedra. In the fifteenth O2- site, O2- is bonded to two Dy3+ and two Sb4+ atoms to form distorted ODy2Sb2 tetrahedra that share corners with ten ODy3Sb tetrahedra and edges with three ODy2Sb2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Sb4+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two Sb4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb4+ atoms. In the nineteenth O2- site, O2- is bonded to two Dy3+ and two Sb4+ atoms to form a mixture of distorted corner and edge-sharing ODy2Sb2 tetrahedra. In the twentieth O2- site, O2- is bonded to three Dy3+ and one Sb4+ atom to form a mixture of corner and edge-sharing ODy3Sb tetrahedra. In the twenty-first O2- site, O2- is bonded to three Dy3+ and one Sb4+ atom to form a mixture of corner and edge-sharing ODy3Sb tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3SbO7 by Materials Project

Dy3SbO7 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 SbO6 octahedra, a cornercorner with one DyO7 pentagonal bipyramid, edges with two equivalent SbO6 octahedra, and edges with three equivalent DyO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Dy–O bond distances ranging from 2.22–2.46 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 2.32–2.80 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent DyO7 pentagonal bipyramids, and edges with four equivalent DyO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of Sb–O bond distances ranging from 1.98–2.02 Å. There are five 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 in a 4-coordinate geometry to two equivalent Dy3+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded to three Dy3+ and one Sb5+ atom to form a mixture of distorted corner and edge-sharing ODy3Sb tetrahedra. 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 in a 4-coordinate geometry to three Dy3+ and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DySbO3 by Materials Project

DySbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Dy3+ is bonded to twelve equivalent O2- atoms to form DyO12 cuboctahedra that share corners with twelve equivalent DyO12 cuboctahedra, faces with six equivalent DyO12 cuboctahedra, and faces with eight equivalent SbO6 octahedra. All Dy–O bond lengths are 3.00 Å. Sb3+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent SbO6 octahedra and faces with eight equivalent DyO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–O bond lengths are 2.12 Å. O2- is bonded in a linear geometry to four equivalent Dy3+ and two equivalent Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DySbO4 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 Dy2SbO2 by Materials Project

Dy2SbO2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy3+ is bonded in a 4-coordinate geometry to four equivalent Sb2- and four equivalent O2- atoms. All Dy–Sb bond lengths are 3.51 Å. All Dy–O bond lengths are 2.23 Å. Sb2- is bonded in a body-centered cubic geometry to eight equivalent Dy3+ atoms. O2- is bonded to four equivalent Dy3+ atoms to form a mixture of edge and corner-sharing ODy4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3SbO3 by Materials Project

Dy3SbO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 4-coordinate geometry to four equivalent Sb3- and four O2- atoms. There are two shorter (3.37 Å) and two longer (3.42 Å) Dy–Sb bond lengths. There are a spread of Dy–O bond distances ranging from 2.25–2.68 Å. In the second Dy3+ site, Dy3+ is bonded in a distorted see-saw-like geometry to two equivalent Sb3- and four O2- atoms. Both Dy–Sb bond lengths are 3.24 Å. There are a spread of Dy–O bond distances ranging from 2.20–2.30 Å. In the third Dy3+ site, Dy3+ is bonded in a distorted see-saw-like geometry to two equivalent Sb3- and four O2- atoms. Both Dy–Sb bond lengths are 3.19 Å. There are a spread of Dy–O bond distances ranging from 2.22–2.42 Å. Sb3- is bonded in a body-centered cubic geometry to eight Dy3+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of distorted corner and edge-sharing ODy4 trigonal pyramids. In the second O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of corner and edge-sharing ODy4 trigonal pyramids. In the third O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of corner and edge-sharing ODy4 tetrahedra.

36 MATERIALS SCIENCE↗