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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Dy3Y5O12 by Materials Project

Dy3Y5O12 is Spinel-like structured and 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 DyO6 octahedra that share corners with two DyO6 octahedra, corners with four YO6 octahedra, an edgeedge with one DyO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.27–2.35 Å. In the second Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share a cornercorner with one DyO6 octahedra, corners with five YO6 octahedra, edges with two DyO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.27–2.35 Å. In the third Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with two DyO6 octahedra, corners with four YO6 octahedra, an edgeedge with one DyO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the fourth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with two DyO6 octahedra, corners with four YO6 octahedra, edges with two DyO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.27–2.35 Å. In the fifth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with two DyO6 octahedra, corners with four YO6 octahedra, edges with two DyO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.27–2.35 Å. In the sixth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share a cornercorner with one DyO6 octahedra, corners with five YO6 octahedra, edges with two YO6 octahedra, and edges with four DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.27–2.35 Å. There are ten inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two YO6 octahedra, corners with four DyO6 octahedra, an edgeedge with one DyO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with three DyO6 octahedra, corners with three YO6 octahedra, edges with three DyO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are three shorter (2.30 Å) and three longer (2.31 Å) Y–O bond lengths. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two DyO6 octahedra, corners with four YO6 octahedra, edges with two DyO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the fourth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two DyO6 octahedra, corners with four YO6 octahedra, edges with two DyO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the fifth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one DyO6 octahedra, corners with five YO6 octahedra, edges with two DyO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the sixth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two DyO6 octahedra, corners with four YO6 octahedra, edges with two YO6 octahedra, and edges with four DyO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are three shorter (2.30 Å) and three longer (2.31 Å) Y–O bond lengths. In the seventh Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with three DyO6 octahedra, corners with three YO6 octahedra, edges with three DyO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are three shorter (2.30 Å) and three longer (2.31 Å) Y–O bond lengths. In the eighth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one DyO6 octahedra, corners with five YO6 octahedra, edges with two YO6 octahedra, and edges with four DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the ninth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two YO6 octahedra, corners with four DyO6 octahedra, an edgeedge with one DyO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. In the tenth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two YO6 octahedra, corners with four DyO6 octahedra, edges with two DyO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are two shorter (2.30 Å) and four longer (2.31 Å) Y–O bond lengths. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form distorted ODyY3 trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four ODyY3 trigonal pyramids. In the second O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form distorted ODyY3 trigonal pyramids that share corners with twelve ODy3Y trigonal pyramids and edges with four ODyY3 trigonal pyramids. In the third O2- site, O2- is bonded to three Dy3+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing ODy3Y trigonal pyramids. In the fourth O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form distorted ODyY3 trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four ODyY3 trigonal pyramids. In the fifth O2- site, O2- is bonded to two Dy3+ and two Y3+ atoms to form distorted ODy2Y2 trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four ODyY3 trigonal pyramids. In the sixth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted corner and edge-sharing OY4 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form distorted ODyY3 trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four OY4 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form a mixture of distorted corner and edge-sharing ODyY3 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form distorted ODyY3 trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four ODyY3 trigonal pyramids. In the tenth O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form a mixture of distorted corner and edge-sharing ODyY3 trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form distorted ODyY3 trigonal pyramids that share corners with twelve ODyY3 trigonal pyramids and edges with four ODy2Y2 trigonal pyramids. In the twelfth O2- site, O2- is bonded to two Dy3+ and two Y3+ atoms to form a mixture of distorted corner and edge-sharing ODy2Y2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to two Dy3+ and two Y3+ atoms to form distorted ODy2Y2 trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four ODyY3 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to two Dy3+ and two Y3+ atoms to form distorted ODy2Y2 trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four ODyY3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to two Dy3+ and two Y3+ atoms to form distorted ODy2Y2 trigonal pyramids that share corners with twelve ODy3Y trigonal pyramids and edges with four ODy2Y2 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form a mixture of distorted corner and edge-sharing ODyY3 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form distorted ODyY3 trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four ODyY3 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to two Dy3+ and two Y3+ atoms to form a mixture of distorted corner and edge-sharing ODy2Y2 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form a mixture of distorted corner and edge-sharing ODyY3 trigonal pyramids. In the twentieth O2- site, O2- is bonded to two Dy3+ and two Y3+ atoms to form distorted ODy2Y2 trigonal pyramids that share corners with twelve ODy3Y trigonal pyramids and edges with four ODyY3 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to three Dy3+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing ODy3Y trigonal pyramids. In the twenty-second O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted corner and edge-sharing OY4 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to two Dy3+ and two Y3+ atoms to form a mixture of distorted corner and edge-sharing ODy2Y2 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to three Dy3+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing ODy3Y trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyY3O6 by Materials Project

DyY3O6 is Spinel-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with two equivalent DyO6 octahedra, corners with four YO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.27–2.35 Å. In the second Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share a cornercorner with one DyO6 octahedra, corners with five YO6 octahedra, an edgeedge with one DyO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.27–2.35 Å. In the third Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with six YO6 octahedra, edges with two equivalent DyO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.27–2.35 Å. There are seven inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two equivalent DyO6 octahedra, corners with four YO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two DyO6 octahedra, corners with four YO6 octahedra, edges with two DyO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are two shorter (2.30 Å) and four longer (2.31 Å) Y–O bond lengths. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one DyO6 octahedra, corners with five YO6 octahedra, an edgeedge with one DyO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the fourth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with three DyO6 octahedra, corners with three YO6 octahedra, an edgeedge with one DyO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the fifth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one DyO6 octahedra, corners with five YO6 octahedra, edges with three DyO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the sixth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two DyO6 octahedra, corners with four YO6 octahedra, edges with two DyO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are one shorter (2.30 Å) and five longer (2.31 Å) Y–O bond lengths. In the seventh Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six YO6 octahedra, edges with two equivalent DyO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing ODyY3 trigonal pyramids. In the second O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the third O2- site, O2- is bonded to two Dy3+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing ODy2Y2 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve ODyY3 trigonal pyramids and edges with four OY4 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing ODyY3 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form distorted ODyY3 trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four ODyY3 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing ODyY3 trigonal pyramids. In the eighth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four ODyY3 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing ODyY3 trigonal pyramids. In the tenth O2- site, O2- is bonded to two Dy3+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing ODy2Y2 trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing ODyY3 trigonal pyramids. In the twelfth O2- site, O2- is bonded to two Dy3+ and two Y3+ atoms to form distorted ODy2Y2 trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four ODyY3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy11Y5O24 by Materials Project

Dy11Y5O24 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Dy11Y5O24 sheet oriented in the (1, 1, -1) direction. there are eleven inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 4-coordinate geometry to one Y3+ and four O2- atoms. The Dy–Y bond length is 2.45 Å. There are a spread of Dy–O bond distances ranging from 2.09–2.52 Å. In the second Dy3+ site, Dy3+ is bonded in a 2-coordinate geometry to one Dy3+, one Y3+, and eight O2- atoms. The Dy–Dy bond length is 2.35 Å. The Dy–Y bond length is 2.35 Å. There are a spread of Dy–O bond distances ranging from 2.31–2.76 Å. In the third Dy3+ site, Dy3+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.06–2.24 Å. In the fourth Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to one Dy3+ and six O2- atoms. The Dy–Dy bond length is 2.35 Å. There are a spread of Dy–O bond distances ranging from 1.91–2.65 Å. In the fifth Dy3+ site, Dy3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Dy–O bond distances ranging from 1.98–2.36 Å. In the sixth Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to one Y3+ and six O2- atoms. The Dy–Y bond length is 2.35 Å. There are a spread of Dy–O bond distances ranging from 1.91–2.65 Å. In the seventh 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 2.17–2.47 Å. In the eighth Dy3+ site, Dy3+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Dy–O bond distances ranging from 1.68–2.62 Å. In the ninth Dy3+ site, Dy3+ is bonded in a 10-coordinate geometry to three Dy3+ and seven O2- atoms. The Dy–Dy bond length is 2.45 Å. There are a spread of Dy–O bond distances ranging from 2.23–2.72 Å. In the tenth Dy3+ site, Dy3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Dy–O bond distances ranging from 1.71–2.49 Å. In the eleventh Dy3+ site, Dy3+ is bonded in a 4-coordinate geometry to one Dy3+ and four O2- atoms. There are a spread of Dy–O bond distances ranging from 2.08–2.51 Å. There are five inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.18–2.48 Å. In the second Y3+ site, Y3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Y–O bond distances ranging from 1.72–2.49 Å. In the third Y3+ site, Y3+ is bonded in a 10-coordinate geometry to three Dy3+ and seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.72 Å. In the fourth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.16–2.48 Å. In the fifth Y3+ site, Y3+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Y–O bond distances ranging from 1.69–2.62 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Y3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Dy3+ and three Y3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Dy3+ and one O2- atom. The O–O bond length is 2.12 Å. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+, one Y3+, and one O2- atom. The O–O bond length is 2.45 Å. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Dy3+, one Y3+, and three O2- atoms. There are one shorter (2.18 Å) and one longer (2.56 Å) O–O bond lengths. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Y3+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Dy3+, one Y3+, and one O2- atom. The O–O bond length is 2.56 Å. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Dy3+, one Y3+, and one O2- atom. The O–O bond length is 2.18 Å. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Dy3+, two Y3+, and three O2- atoms. There are one shorter (2.56 Å) and one longer (2.57 Å) O–O bond lengths. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three Y3+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Y3+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Dy3+ and two Y3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Y3+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Dy3+ and two Y3+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Dy3+ and one Y3+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Dy3+ and three O2- atoms. The O–O bond length is 2.44 Å. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three Dy3+, one Y3+, and one O2- atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Dy3+, one Y3+, and one O2- atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Dy3+, one Y3+, and three O2- atoms. The O–O bond length is 2.12 Å. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Dy3+, two Y3+, and one O2- atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Dy3+ and one O2- atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyY7O12 by Materials Project

DyY7O12 is Spinel-like structured and crystallizes in the orthorhombic I2_12_12_1 space group. The structure is three-dimensional. Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with six YO6 octahedra and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.27–2.35 Å. There are six inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share a cornercorner with one DyO6 octahedra, corners with five YO6 octahedra, an edgeedge with one DyO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are one shorter (2.30 Å) and five longer (2.31 Å) Y–O bond lengths. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two equivalent DyO6 octahedra, corners with four YO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the fourth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two equivalent DyO6 octahedra, corners with four YO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the fifth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six YO6 octahedra, edges with two equivalent DyO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the sixth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six YO6 octahedra, edges with two equivalent DyO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four ODyY3 trigonal pyramids. In the second O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form distorted ODyY3 trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four ODyY3 trigonal pyramids. In the third O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing ODyY3 trigonal pyramids. In the fifth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four ODyY3 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing ODyY3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyYO3 by Materials Project

DyYO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. Dy3+ is bonded to five O2- atoms to form corner-sharing DyO5 trigonal bipyramids. There are a spread of Dy–O bond distances ranging from 2.18–2.23 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.37–2.65 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.31–2.52 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form ODyY3 tetrahedra that share corners with twelve ODy3Y tetrahedra, edges with three equivalent ODyY3 tetrahedra, and edges with two equivalent ODy3Y trigonal pyramids. In the second O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form distorted ODyY3 tetrahedra that share corners with ten ODyY3 tetrahedra, corners with four equivalent ODy3Y trigonal pyramids, and edges with four ODy3Y tetrahedra. In the third O2- site, O2- is bonded to three equivalent Dy3+ and one Y3+ atom to form distorted ODy3Y trigonal pyramids that share corners with nine ODy3Y tetrahedra, corners with three equivalent ODy3Y trigonal pyramids, and edges with three equivalent ODyY3 tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Dy3+ and one Y3+ atom to form distorted ODy3Y tetrahedra that share corners with six equivalent ODyY3 tetrahedra, corners with six equivalent ODy3Y trigonal pyramids, and edges with three equivalent ODyY3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy29Y3O48 by Materials Project

Dy29Y3O48 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-seven inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five DyO6 octahedra, and edges with six DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the second Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with six DyO6 octahedra, edges with two YO6 octahedra, and edges with four DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the third Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with two YO6 octahedra, corners with four DyO6 octahedra, and edges with six DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the fourth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with six DyO6 octahedra, edges with two YO6 octahedra, and edges with four DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the fifth Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five DyO6 octahedra, and edges with six DyO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Dy–O bond lengths are 2.30 Å. In the sixth Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five DyO6 octahedra, and edges with six DyO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Dy–O bond lengths are 2.30 Å. In the seventh Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with six DyO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five DyO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Dy–O bond lengths are 2.30 Å. In the eighth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five DyO6 octahedra, and edges with six DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the ninth Dy3+ site, Dy3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the tenth Dy3+ site, Dy3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the eleventh Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with six DyO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the twelfth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five DyO6 octahedra, and edges with six DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the thirteenth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with six DyO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the fourteenth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with two YO6 octahedra, corners with four DyO6 octahedra, and edges with six DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the fifteenth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five DyO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the sixteenth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five DyO6 octahedra, and edges with six DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the seventeenth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with six DyO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the eighteenth Dy3+ site, Dy3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the nineteenth Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five DyO6 octahedra, and edges with six DyO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Dy–O bond lengths are 2.30 Å. In the twentieth Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five DyO6 octahedra, and edges with six DyO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Dy–O bond lengths are 2.30 Å. In the twenty-first Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with six DyO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five DyO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Dy–O bond lengths are 2.30 Å. In the twenty-second Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five DyO6 octahedra, and edges with six DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the twenty-third Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five DyO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the twenty-fourth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five DyO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the twenty-fifth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with six DyO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the twenty-sixth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five DyO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the twenty-seventh Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with six DyO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six DyO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six DyO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five DyO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Y–O bond lengths are 2.30 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six DyO6 octahedra and edges with six DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Dy3+ and two Y3+ atoms to form distorted ODy2Y2 trigonal pyramids that share corners with twelve ODy4 trigonal pyramids and edges with four ODy3Y trigonal pyramids. In the second O2- site, O2- is bonded to three Dy3+ and one Y3+ atom to form distorted ODy3Y trigonal pyramids that share corners with twelve ODy4 trigonal pyramids and edges with four ODy2Y2 trigonal pyramids. In the third O2- site, O2- is bonded to four Dy3+ atoms to form distorted ODy4 trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four ODy3Y trigonal pyramids. In the fourth O2- site, O2- is bonded to four Dy3+ atoms to form distorted ODy4 trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four ODy4 trigonal pyramids. In the fifth O2- site, O2- is bonded to four Dy3+ atoms to form distorted ODy4 trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four ODy4 trigonal pyramids. The O–Dy bond length is 2.30 Å. In the sixth O2- site, O2- is bonded to four Dy3+ atoms to form distorted ODy4 trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four ODy4 trigonal pyramids. In the seventh O2- site, O2- is bonded to three Dy3+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing ODy3Y trigonal pyramids. In the eighth O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of distorted edge and corner-sharing ODy4 trigonal pyramids. In the ninth O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of distorted edge and corner-sharing ODy4 trigonal pyramids. In the tenth O2- site, O2- is bonded to three Dy3+ and one Y3+ atom to form distorted ODy3Y trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four ODy4 trigonal pyramids. In the eleventh O2- site, O2- is bonded to three Dy3+ and one Y3+ atom to form distorted ODy3Y trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four ODy4 trigonal pyramids. In the twelfth O2- site, O2-

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Y2O5 by Materials Project

Dy2Y2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Dy–O bond lengths are 2.39 Å. In the second Dy site, Dy is bonded in a square co-planar geometry to four equivalent O atoms. All Dy–O bond lengths are 2.76 Å. Y is bonded in a 5-coordinate geometry to five O atoms. There are four shorter (2.17 Å) and one longer (2.60 Å) Y–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to two equivalent Dy and two equivalent Y atoms to form ODy2Y2 tetrahedra that share corners with two equivalent ODy4Y2 octahedra, corners with ten equivalent ODy2Y2 tetrahedra, and edges with five equivalent ODy2Y2 tetrahedra. The corner-sharing octahedral tilt angles are 64°. In the second O site, O is bonded to four equivalent Dy and two equivalent Y atoms to form ODy4Y2 octahedra that share corners with four equivalent ODy4Y2 octahedra, corners with eight equivalent ODy2Y2 tetrahedra, and edges with four equivalent ODy4Y2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗