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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Dy2Zr8O19 by Materials Project

Dy2Zr8O19 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.11–2.33 Å. There are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.31 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.31 Å. In the third Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.17–2.29 Å. In the fourth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.19–2.26 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the second O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the third O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fifth O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six ODy2Zr2 tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing ODy2Zr2 tetrahedra. In the seventh O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Zr4+ atoms to form ODy2Zr2 tetrahedra that share corners with fourteen OZr4 tetrahedra and edges with five ODy2Zr2 tetrahedra. In the eighth O2- site, O2- is bonded to four equivalent Dy3+ atoms to form a mixture of edge and corner-sharing ODy4 tetrahedra. In the ninth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the tenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the eleventh O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Zr2O7 by Materials Project

Dy2Zr2O7 crystallizes in the orthorhombic Pmma 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 a mixture of distorted edge and corner-sharing DyO6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are two shorter (2.28 Å) and four longer (2.30 Å) Dy–O bond lengths. 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 2.18–2.33 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.17–2.58 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.21–2.35 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Zr4+ atoms to form ODy2Zr2 tetrahedra that share corners with fourteen ODy2Zr2 tetrahedra and edges with five ODy3Zr tetrahedra. In the second O2- site, O2- is bonded to three Dy3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing ODy3Zr tetrahedra. In the third O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Zr4+ atoms to form ODy2Zr2 tetrahedra that share corners with fourteen ODy3Zr tetrahedra and edges with five OZr4 tetrahedra. In the fifth O2- site, O2- is bonded to one Dy3+ and three Zr4+ atoms to form ODyZr3 tetrahedra that share corners with fourteen ODy2Zr2 tetrahedra and edges with six ODy3Zr tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Zr2O7 by Materials Project

Dy2Zr2O7 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 (2.29 Å) and six longer (2.52 Å) Dy–O bond lengths. Zr4+ is bonded to six equivalent O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Zr–O bond lengths are 2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Dy3+ atoms to form ODy4 tetrahedra that share corners with sixteen ODy4 tetrahedra and edges with six equivalent ODy2Zr2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Zr4+ atoms to form a mixture of distorted corner and edge-sharing ODy2Zr2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Zr2O7 by Materials Project

Dy2Zr2O7 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with three equivalent ZrO5 trigonal bipyramids, edges with five equivalent DyO7 pentagonal bipyramids, and edges with three equivalent ZrO5 trigonal bipyramids. There are a spread of Dy–O bond distances ranging from 2.21–2.56 Å. Zr4+ is bonded to five O2- atoms to form distorted ZrO5 trigonal bipyramids that share corners with three equivalent DyO7 pentagonal bipyramids, a cornercorner with one ZrO5 trigonal bipyramid, edges with three equivalent DyO7 pentagonal bipyramids, and an edgeedge with one ZrO5 trigonal bipyramid. There are a spread of Zr–O bond distances ranging from 2.01–2.32 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing ODy2Zr2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Dy3+ and one Zr4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Dy3+ and one Zr4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Zr2O7 by Materials Project

Dy2Zr2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four 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 2.23–2.66 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 2.25–2.46 Å. In the third Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.27–2.62 Å. In the fourth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.27–2.94 Å. There are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of Zr–O bond distances ranging from 2.03–2.19 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 34–49°. There are a spread of Zr–O bond distances ranging from 2.00–2.31 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. There are a spread of Zr–O bond distances ranging from 2.00–2.26 Å. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 32–54°. There are a spread of Zr–O bond distances ranging from 2.00–2.42 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Dy3+ and one Zr4+ atom to form distorted corner-sharing ODy3Zr tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Zr4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Dy3+ and two Zr4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Dy3+ and two Zr4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Zr4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two equivalent Zr4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and two Zr4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and one Zr4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Zr4+ atoms. In the tenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Dy3+ and two Zr4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Dy3+ and two Zr4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Zr4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two equivalent Zr4+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and two Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyZr4O9 by Materials Project

DyZr4O9 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Dy3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.28–2.58 Å. There are two inequivalent Zr+3.75+ sites. In the first Zr+3.75+ site, Zr+3.75+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.33 Å. In the second Zr+3.75+ site, Zr+3.75+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing ZrO7 hexagonal pyramids. There are a spread of Zr–O bond distances ranging from 2.09–2.23 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Dy3+ and three Zr+3.75+ atoms to form ODyZr3 tetrahedra that share corners with twelve ODyZr3 tetrahedra and edges with four OZr4 tetrahedra. In the second O2- site, O2- is bonded to four Zr+3.75+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the third O2- site, O2- is bonded to four Zr+3.75+ atoms to form OZr4 tetrahedra that share corners with fourteen ODyZr3 tetrahedra and edges with six OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to one Dy3+ and three Zr+3.75+ atoms to form a mixture of corner and edge-sharing ODyZr3 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two equivalent Zr+3.75+ atoms.

36 MATERIALS SCIENCE↗